methyl 3-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoate

C21H21ClN2O4 — CID 24516853

IUPACmethyl 3-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)CC(NC(=O)c1ccc(Cl)c(N2CCCC2=O)c1)c1ccccc1
InChIInChI=1S/C21H21ClN2O4/c1-28-20(26)13-17(14-6-3-2-4-7-14)23-21(27)15-9-10-16(22)18(12-15)24-11-5-8-19(24)25/h2-4,6-7,9-10,12,17H,5,8,11,13H2,1H3,(H,23,27)
InChIKeyCVEMCJPWTLCGJC-UHFFFAOYSA-N
MW400.86 g/mol
LogP3.50
Rot. Bonds6

About methyl 3-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoate

methyl 3-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoate (PubChem CID 24516853) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is methyl 3-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoate
PubChem CID24516853
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Namemethyl 3-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)CC(NC(=O)c1ccc(Cl)c(N2CCCC2=O)c1)c1ccccc1
InChIInChI=1S/C21H21ClN2O4/c1-28-20(26)13-17(14-6-3-2-4-7-14)23-21(27)15-9-10-16(22)18(12-15)24-11-5-8-19(24)25/h2-4,6-7,9-10,12,17H,5,8,11,13H2,1H3,(H,23,27)
InChIKeyCVEMCJPWTLCGJC-UHFFFAOYSA-N
XLogP3.50
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoate
CID 51558011
propan-2-yl (3S)-3-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 31864541
N-benzhydryl-4-chloro-3-(2-oxopyrrolidin-1-yl)benzamide
CID 9046061
4-chloro-3-(2-oxopyrrolidin-1-yl)-N-[(1S)-1-phenylethyl]benzamide
CID 9032786
4-chloro-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 31383538
methyl (2S)-2-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 9427181
(3R)-3-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoic acid
CID 51521923
methyl 2-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]benzoate
CID 18200069
4-chloro-N-[(1R)-1-(furan-2-yl)ethyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 9482256
methyl 3-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoate
CID 46637564
4-chloro-N-(4-methoxyphenyl)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 9042234
4-chloro-N-[3-(N-methylanilino)-3-oxopropyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 154773860

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 3-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoate (CID 24516853) is methyl 3-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 3-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 3-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoate is COC(=O)CC(NC(=O)c1ccc(Cl)c(N2CCCC2=O)c1)c1ccccc1.
What is the InChIKey of methyl 3-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoate?
The InChIKey is CVEMCJPWTLCGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-28-20(26)13-17(14-6-3-2-4-7-14)23-21(27)15-9-10-16(22)18(12-15)24-11-5-8-19(24)25/h2-4,6-7,9-10,12,17H,5,8,11,13H2,1H3,(H,23,27).
What are the key properties of methyl 3-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoate?
methyl 3-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoate has a molecular weight of 400.86 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 24516853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).