3-[2-[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid

C17H21ClN2O4 — CID 91786804

IUPAC3-[2-[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid
SMILESO=C(O)CCC1(CCC(=O)NCc2ccc(Cl)cc2)CCC(=O)N1
InChIInChI=1S/C17H21ClN2O4/c18-13-3-1-12(2-4-13)11-19-14(21)5-8-17(10-7-16(23)24)9-6-15(22)20-17/h1-4H,5-11H2,(H,19,21)(H,20,22)(H,23,24)
InChIKeyIBZDZJFIDFGVEI-UHFFFAOYSA-N
MW352.82 g/mol
LogP2.25
Rot. Bonds8

About 3-[2-[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid

3-[2-[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid (PubChem CID 91786804) has the molecular formula C17H21ClN2O4 and a molecular weight of 352.82 g/mol. Its IUPAC name is 3-[2-[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid
PubChem CID91786804
Molecular FormulaC17H21ClN2O4
Molecular Weight352.82 g/mol
Exact Mass352.12
IUPAC Name3-[2-[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid
SMILESO=C(O)CCC1(CCC(=O)NCc2ccc(Cl)cc2)CCC(=O)N1
InChIInChI=1S/C17H21ClN2O4/c18-13-3-1-12(2-4-13)11-19-14(21)5-8-17(10-7-16(23)24)9-6-15(22)20-17/h1-4H,5-11H2,(H,19,21)(H,20,22)(H,23,24)
InChIKeyIBZDZJFIDFGVEI-UHFFFAOYSA-N
XLogP2.25
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-3-(2-benzyl-5-oxopyrrolidin-2-yl)propanamide
CID 45238839
3-[2-[3-[(6-chloro-1H-benzimidazol-2-yl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid
CID 91768834
3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 42538319
3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(2,2-diphenylethyl)propanamide
CID 26355431
3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 42248204
4-[(4-chlorophenyl)methylamino]-4-oxobutanoic acid
CID 879591
N-[(3-chlorophenyl)methyl]-3-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 26335072
N-[(4-fluorophenyl)methyl]-3-[(2R)-2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
CID 26278897
3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 42453177
3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]propanamide
CID 26277595
3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(thiophen-3-ylmethyl)propanamide
CID 45185306
3-[(2S)-2-(3-methoxy-3-oxopropyl)-5-oxopyrrolidin-2-yl]propanoic acid
CID 124583176

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid?
The IUPAC name of 3-[2-[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid (CID 91786804) is 3-[2-[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[2-[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid?
The canonical SMILES for 3-[2-[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid is O=C(O)CCC1(CCC(=O)NCc2ccc(Cl)cc2)CCC(=O)N1.
What is the InChIKey of 3-[2-[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid?
The InChIKey is IBZDZJFIDFGVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O4/c18-13-3-1-12(2-4-13)11-19-14(21)5-8-17(10-7-16(23)24)9-6-15(22)20-17/h1-4H,5-11H2,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 3-[2-[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid?
3-[2-[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid has a molecular weight of 352.82 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 91786804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).