[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate

C16H19ClN2O5 — CID 8952665

IUPAC[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H](C)C(=O)N(C)CCC#N)cc(Cl)c1OC
InChIInChI=1S/C16H19ClN2O5/c1-10(15(20)19(2)7-5-6-18)24-16(21)11-8-12(17)14(23-4)13(9-11)22-3/h8-10H,5,7H2,1-4H3/t10-/m0/s1
InChIKeyKJKKAPSHNMPELX-JTQLQIEISA-N
MW354.79 g/mol
LogP2.27
Rot. Bonds7

About [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate

[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate (PubChem CID 8952665) has the molecular formula C16H19ClN2O5 and a molecular weight of 354.79 g/mol. Its IUPAC name is [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
PubChem CID8952665
Molecular FormulaC16H19ClN2O5
Molecular Weight354.79 g/mol
Exact Mass354.10
IUPAC Name[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H](C)C(=O)N(C)CCC#N)cc(Cl)c1OC
InChIInChI=1S/C16H19ClN2O5/c1-10(15(20)19(2)7-5-6-18)24-16(21)11-8-12(17)14(23-4)13(9-11)22-3/h8-10H,5,7H2,1-4H3/t10-/m0/s1
InChIKeyKJKKAPSHNMPELX-JTQLQIEISA-N
XLogP2.27
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 8985498
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952673
[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952488
[(2R)-1-amino-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7362860
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 8978281
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387313
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
CID 8575596
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-bromo-2-chlorophenoxy)acetate
CID 8957650
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-[methoxy(methyl)sulfamoyl]benzoate
CID 9383346
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952656
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681312
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 8739199

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
The IUPAC name of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate (CID 8952665) is [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate.
What is the SMILES notation for [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
The canonical SMILES for [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate is COc1cc(C(=O)O[C@@H](C)C(=O)N(C)CCC#N)cc(Cl)c1OC.
What is the InChIKey of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
The InChIKey is KJKKAPSHNMPELX-JTQLQIEISA-N. The full InChI is InChI=1S/C16H19ClN2O5/c1-10(15(20)19(2)7-5-6-18)24-16(21)11-8-12(17)14(23-4)13(9-11)22-3/h8-10H,5,7H2,1-4H3/t10-/m0/s1.
What are the key properties of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate has a molecular weight of 354.79 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate is sourced from PubChem (CID 8952665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).