(2S)-1-(2-oxo-3-phenylbutanoyl)pyrrolidine-2-carboxylic acid

C15H17NO4 — CID 141164625

IUPAC(2S)-1-(2-oxo-3-phenylbutanoyl)pyrrolidine-2-carboxylic acid
SMILESCC(C(=O)C(=O)N1CCC[C@H]1C(=O)O)c1ccccc1
InChIInChI=1S/C15H17NO4/c1-10(11-6-3-2-4-7-11)13(17)14(18)16-9-5-8-12(16)15(19)20/h2-4,6-7,10,12H,5,8-9H2,1H3,(H,19,20)/t10?,12-/m0/s1
InChIKeyGFYFODYZBVDNRM-KFJBMODSSA-N
MW275.30 g/mol
LogP1.43
Rot. Bonds4

About (2S)-1-(2-oxo-3-phenylbutanoyl)pyrrolidine-2-carboxylic acid

(2S)-1-(2-oxo-3-phenylbutanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 141164625) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is (2S)-1-(2-oxo-3-phenylbutanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2-oxo-3-phenylbutanoyl)pyrrolidine-2-carboxylic acid
PubChem CID141164625
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name(2S)-1-(2-oxo-3-phenylbutanoyl)pyrrolidine-2-carboxylic acid
SMILESCC(C(=O)C(=O)N1CCC[C@H]1C(=O)O)c1ccccc1
InChIInChI=1S/C15H17NO4/c1-10(11-6-3-2-4-7-11)13(17)14(18)16-9-5-8-12(16)15(19)20/h2-4,6-7,10,12H,5,8-9H2,1H3,(H,19,20)/t10?,12-/m0/s1
InChIKeyGFYFODYZBVDNRM-KFJBMODSSA-N
XLogP1.43
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10060528
1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 80552235
1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 22665663
1-[methyl(phenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61186495
(2R)-1-(3-phenylpentanoyl)pyrrolidine-2-carboxylic acid
CID 119372031
1-(2-anilinopropanoyl)pyrrolidine-2-carboxylic acid
CID 18623712
(2R)-1-[(2R)-2-(3-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 124591782
(2S)-1-[2-(3-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119366290
(2R)-1-[1-(3-chlorophenyl)ethyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78923305
(2R)-1-(2-benzamidopropanoyl)pyrrolidine-2-carboxylic acid
CID 78920023
1-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61186053
1-(1-phenylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 63010608

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-oxo-3-phenylbutanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2-oxo-3-phenylbutanoyl)pyrrolidine-2-carboxylic acid (CID 141164625) is (2S)-1-(2-oxo-3-phenylbutanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2-oxo-3-phenylbutanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2-oxo-3-phenylbutanoyl)pyrrolidine-2-carboxylic acid is CC(C(=O)C(=O)N1CCC[C@H]1C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-1-(2-oxo-3-phenylbutanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is GFYFODYZBVDNRM-KFJBMODSSA-N. The full InChI is InChI=1S/C15H17NO4/c1-10(11-6-3-2-4-7-11)13(17)14(18)16-9-5-8-12(16)15(19)20/h2-4,6-7,10,12H,5,8-9H2,1H3,(H,19,20)/t10?,12-/m0/s1.
What are the key properties of (2S)-1-(2-oxo-3-phenylbutanoyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(2-oxo-3-phenylbutanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 275.30 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-oxo-3-phenylbutanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 141164625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).