(3S)-1-[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]pyrrolidine-3-carboxylic acid

C15H13ClN2O4 — CID 124703485

IUPAC(3S)-1-[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)c2cc(-c3cccc(Cl)c3)no2)C1
InChIInChI=1S/C15H13ClN2O4/c16-11-3-1-2-9(6-11)12-7-13(22-17-12)14(19)18-5-4-10(8-18)15(20)21/h1-3,6-7,10H,4-5,8H2,(H,20,21)/t10-/m0/s1
InChIKeyJPTOHNVCXQHZMY-JTQLQIEISA-N
MW320.73 g/mol
LogP2.54
Rot. Bonds3

About (3S)-1-[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]pyrrolidine-3-carboxylic acid

(3S)-1-[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 124703485) has the molecular formula C15H13ClN2O4 and a molecular weight of 320.73 g/mol. Its IUPAC name is (3S)-1-[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID124703485
Molecular FormulaC15H13ClN2O4
Molecular Weight320.73 g/mol
Exact Mass320.06
IUPAC Name(3S)-1-[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)c2cc(-c3cccc(Cl)c3)no2)C1
InChIInChI=1S/C15H13ClN2O4/c16-11-3-1-2-9(6-11)12-7-13(22-17-12)14(19)18-5-4-10(8-18)15(20)21/h1-3,6-7,10H,4-5,8H2,(H,20,21)/t10-/m0/s1
InChIKeyJPTOHNVCXQHZMY-JTQLQIEISA-N
XLogP2.54
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.73
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidine-3-carboxylic acid
CID 119167795
[3-(3-chlorophenyl)-1,2-oxazol-5-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119540304
[3-(3-chlorophenyl)-1,2-oxazol-5-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119578421
N-(2-aminoethyl)-1-[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]piperidine-3-carboxamide;hydrochloride
CID 119480725
(3S)-1-[3-(3-fluorophenyl)-1,2-oxazole-5-carbonyl]pyrrolidine-3-carboxamide
CID 94512779
[3-(1-aminoethyl)piperidin-1-yl]-[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methanone;hydrochloride
CID 119594663
(3S)-1-[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695570
[4-(4-chlorophenoxy)piperidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 166338859
1-(3-chlorophenoxy)carbonylpyrrolidine-3-carboxylic acid
CID 116819510
[4-(hydroxymethyl)piperidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 60956875
3-(3-chlorophenyl)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2-oxazole-5-carboxamide
CID 95348268
(3R)-1-(2-bromo-5-chlorobenzoyl)pyrrolidine-3-carboxylic acid
CID 124677279

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]pyrrolidine-3-carboxylic acid (CID 124703485) is (3S)-1-[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CCN(C(=O)c2cc(-c3cccc(Cl)c3)no2)C1.
What is the InChIKey of (3S)-1-[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JPTOHNVCXQHZMY-JTQLQIEISA-N. The full InChI is InChI=1S/C15H13ClN2O4/c16-11-3-1-2-9(6-11)12-7-13(22-17-12)14(19)18-5-4-10(8-18)15(20)21/h1-3,6-7,10H,4-5,8H2,(H,20,21)/t10-/m0/s1.
What are the key properties of (3S)-1-[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 320.73 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124703485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).