(3S)-5-oxo-1-[(1S)-1-phenylprop-2-enyl]pyrrolidine-3-carboxylic acid

C14H15NO3 — CID 142276070

IUPAC(3S)-5-oxo-1-[(1S)-1-phenylprop-2-enyl]pyrrolidine-3-carboxylic acid
SMILESC=C[C@@H](c1ccccc1)N1C[C@@H](C(=O)O)CC1=O
InChIInChI=1S/C14H15NO3/c1-2-12(10-6-4-3-5-7-10)15-9-11(14(17)18)8-13(15)16/h2-7,11-12H,1,8-9H2,(H,17,18)/t11-,12-/m0/s1
InChIKeyLCDDSAVQGFTRDU-RYUDHWBXSA-N
MW245.28 g/mol
LogP1.85
Rot. Bonds4

About (3S)-5-oxo-1-[(1S)-1-phenylprop-2-enyl]pyrrolidine-3-carboxylic acid

(3S)-5-oxo-1-[(1S)-1-phenylprop-2-enyl]pyrrolidine-3-carboxylic acid (PubChem CID 142276070) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is (3S)-5-oxo-1-[(1S)-1-phenylprop-2-enyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-5-oxo-1-[(1S)-1-phenylprop-2-enyl]pyrrolidine-3-carboxylic acid
PubChem CID142276070
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name(3S)-5-oxo-1-[(1S)-1-phenylprop-2-enyl]pyrrolidine-3-carboxylic acid
SMILESC=C[C@@H](c1ccccc1)N1C[C@@H](C(=O)O)CC1=O
InChIInChI=1S/C14H15NO3/c1-2-12(10-6-4-3-5-7-10)15-9-11(14(17)18)8-13(15)16/h2-7,11-12H,1,8-9H2,(H,17,18)/t11-,12-/m0/s1
InChIKeyLCDDSAVQGFTRDU-RYUDHWBXSA-N
XLogP1.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-benzhydryl-5-oxopyrrolidine-3-carboxylic acid
CID 735290
1-(2-carboxy-1-phenylethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690290
(2R)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-phenylacetic acid
CID 168695895
1-(2,2-dimethyl-1-phenylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 168695593
(4R)-4-(cyclobutanecarbonyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 21087447
(3S)-N-benzhydryl-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 9400697
1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690179
4-[[(3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 124690839
N-(2-hydroxy-2-phenylethyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 43427845
(2R)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-2-phenylacetic acid
CID 168692814
5-oxo-1-[1-(4-sulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 144786464
1-[(4-bromophenyl)-carboxymethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690265

Frequently Asked Questions

What is the IUPAC name of (3S)-5-oxo-1-[(1S)-1-phenylprop-2-enyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-5-oxo-1-[(1S)-1-phenylprop-2-enyl]pyrrolidine-3-carboxylic acid (CID 142276070) is (3S)-5-oxo-1-[(1S)-1-phenylprop-2-enyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-5-oxo-1-[(1S)-1-phenylprop-2-enyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-5-oxo-1-[(1S)-1-phenylprop-2-enyl]pyrrolidine-3-carboxylic acid is C=C[C@@H](c1ccccc1)N1C[C@@H](C(=O)O)CC1=O.
What is the InChIKey of (3S)-5-oxo-1-[(1S)-1-phenylprop-2-enyl]pyrrolidine-3-carboxylic acid?
The InChIKey is LCDDSAVQGFTRDU-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H15NO3/c1-2-12(10-6-4-3-5-7-10)15-9-11(14(17)18)8-13(15)16/h2-7,11-12H,1,8-9H2,(H,17,18)/t11-,12-/m0/s1.
What are the key properties of (3S)-5-oxo-1-[(1S)-1-phenylprop-2-enyl]pyrrolidine-3-carboxylic acid?
(3S)-5-oxo-1-[(1S)-1-phenylprop-2-enyl]pyrrolidine-3-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-oxo-1-[(1S)-1-phenylprop-2-enyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 142276070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).