Free Chemical Databases
-
[Synonyms]
CBMicro_017805
NSC20175
ZINC01571003
BIM-0017618.P001
ST5448560
5325-20-2
5440-50-6
[Structure]
[ Properties Computed from Structure]
Molecular Weight 341.7867 [g/mol] Molecular Formula C16H20ClNO5 XLogP 3 H-Bond Donor 1 H-Bond Acceptor 5 Rotatable Bond Count 9 Tautomer Count 2 Exact Mass 341.103 MonoIsotopic Mass 341.103 Topological Polar Surface Area 81.7 Heavy Atom Count 23 Formal Charge 0 Complexity 422 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: diethyl 2-acetamido-2-[(2-chlorophenyl)methyl]propanedioate
Canonical SMILES: CCOC(=O)C(CC1=CC=CC=C1Cl)(C(=O)OCC)NC(=O)C
InChI: InChI=1/C16H20ClNO5/c1-4-22-14(20)16(18-11(3)19,
15(21)23-5-2)10-12-8-6-7-9-13(12)17/h6-9H,4-5,10H2,1-3H3,(H,18,
19)/f/h18H
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