(2S,4S)-5-oxo-4-(4-phenylbutanoylamino)pyrrolidine-2-carboxylic acid

C15H18N2O4 — CID 102273253

IUPAC(2S,4S)-5-oxo-4-(4-phenylbutanoylamino)pyrrolidine-2-carboxylic acid
SMILESO=C(CCCc1ccccc1)N[C@H]1C[C@@H](C(=O)O)NC1=O
InChIInChI=1S/C15H18N2O4/c18-13(8-4-7-10-5-2-1-3-6-10)16-11-9-12(15(20)21)17-14(11)19/h1-3,5-6,11-12H,4,7-9H2,(H,16,18)(H,17,19)(H,20,21)/t11-,12-/m0/s1
InChIKeyTXYGQQCUDWNGGX-RYUDHWBXSA-N
MW290.32 g/mol
LogP0.47
Rot. Bonds6

About (2S,4S)-5-oxo-4-(4-phenylbutanoylamino)pyrrolidine-2-carboxylic acid

(2S,4S)-5-oxo-4-(4-phenylbutanoylamino)pyrrolidine-2-carboxylic acid (PubChem CID 102273253) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is (2S,4S)-5-oxo-4-(4-phenylbutanoylamino)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-5-oxo-4-(4-phenylbutanoylamino)pyrrolidine-2-carboxylic acid
PubChem CID102273253
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name(2S,4S)-5-oxo-4-(4-phenylbutanoylamino)pyrrolidine-2-carboxylic acid
SMILESO=C(CCCc1ccccc1)N[C@H]1C[C@@H](C(=O)O)NC1=O
InChIInChI=1S/C15H18N2O4/c18-13(8-4-7-10-5-2-1-3-6-10)16-11-9-12(15(20)21)17-14(11)19/h1-3,5-6,11-12H,4,7-9H2,(H,16,18)(H,17,19)(H,20,21)/t11-,12-/m0/s1
InChIKeyTXYGQQCUDWNGGX-RYUDHWBXSA-N
XLogP0.47
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5,7-dichloro-4-(4-phenylbutanoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747629
N-[(3R)-2-oxoazetidin-3-yl]-7-phenylheptanamide
CID 86273754
N-[(1S)-2-oxocyclobutyl]-5-phenylpentanamide
CID 158433949
N-[(3S)-2-oxooxolan-3-yl]-6-phenylhexanamide
CID 25258810
N-[(3R)-2-oxoazepan-3-yl]-3-phenylpropanamide
CID 92861083
N-(azepan-4-yl)-4-phenylbutanamide
CID 105059135
N-[(4S)-2-oxoazepan-4-yl]-4-phenylbutanamide
CID 18648130
4-benzyl-5-oxopyrrolidine-2-carboxylic acid
CID 14504092
(2S,4S)-4-(dibenzylamino)-5-oxopyrrolidine-2-carboxylic acid
CID 23631625
N-(5-methyl-2-oxo-1-propan-2-ylpiperidin-3-yl)-4-phenylbutanamide
CID 167272688
N-(4-hydroxy-4-methylcyclohexyl)-4-phenylbutanamide
CID 75482244
N-(1-methylpiperidin-4-yl)-4-phenylbutanamide
CID 2971184

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-5-oxo-4-(4-phenylbutanoylamino)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-5-oxo-4-(4-phenylbutanoylamino)pyrrolidine-2-carboxylic acid (CID 102273253) is (2S,4S)-5-oxo-4-(4-phenylbutanoylamino)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-5-oxo-4-(4-phenylbutanoylamino)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-5-oxo-4-(4-phenylbutanoylamino)pyrrolidine-2-carboxylic acid is O=C(CCCc1ccccc1)N[C@H]1C[C@@H](C(=O)O)NC1=O.
What is the InChIKey of (2S,4S)-5-oxo-4-(4-phenylbutanoylamino)pyrrolidine-2-carboxylic acid?
The InChIKey is TXYGQQCUDWNGGX-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H18N2O4/c18-13(8-4-7-10-5-2-1-3-6-10)16-11-9-12(15(20)21)17-14(11)19/h1-3,5-6,11-12H,4,7-9H2,(H,16,18)(H,17,19)(H,20,21)/t11-,12-/m0/s1.
What are the key properties of (2S,4S)-5-oxo-4-(4-phenylbutanoylamino)pyrrolidine-2-carboxylic acid?
(2S,4S)-5-oxo-4-(4-phenylbutanoylamino)pyrrolidine-2-carboxylic acid has a molecular weight of 290.32 g/mol, XLogP of 0.47, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-5-oxo-4-(4-phenylbutanoylamino)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102273253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).