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

C15H13ClN2O4 — CID 119366011

IUPAC(2S)-1-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cc(-c2cccc(Cl)c2)on1
InChIInChI=1S/C15H13ClN2O4/c16-10-4-1-3-9(7-10)13-8-11(17-22-13)14(19)18-6-2-5-12(18)15(20)21/h1,3-4,7-8,12H,2,5-6H2,(H,20,21)/t12-/m0/s1
InChIKeyJOWOWNUTCMCXNC-LBPRGKRZSA-N
MW320.73 g/mol
LogP2.68
Rot. Bonds3

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

(2S)-1-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 119366011) has the molecular formula C15H13ClN2O4 and a molecular weight of 320.73 g/mol. Its IUPAC name is (2S)-1-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID119366011
Molecular FormulaC15H13ClN2O4
Molecular Weight320.73 g/mol
Exact Mass320.06
IUPAC Name(2S)-1-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cc(-c2cccc(Cl)c2)on1
InChIInChI=1S/C15H13ClN2O4/c16-10-4-1-3-9(7-10)13-8-11(17-22-13)14(19)18-6-2-5-12(18)15(20)21/h1,3-4,7-8,12H,2,5-6H2,(H,20,21)/t12-/m0/s1
InChIKeyJOWOWNUTCMCXNC-LBPRGKRZSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]methanone
CID 94487582
[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-[(2S)-2-(5-propyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 92893503
(2S)-N-phenyl-1-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidine-2-carboxamide
CID 30855025
[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110888423
(2S)-1-[5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119365137
[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 110888415
[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78862422
[2-(hydroxymethyl)pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 61411316
(6R)-4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]-6-methylmorpholine-2-carboxylic acid
CID 120536293
(2-methylpiperidin-1-yl)-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 3158156
(5-chloro-2-fluorophenyl)-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]methanone
CID 55724441
[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98191388

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylic acid (CID 119366011) is (2S)-1-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)c1cc(-c2cccc(Cl)c2)on1.
What is the InChIKey of (2S)-1-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JOWOWNUTCMCXNC-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H13ClN2O4/c16-10-4-1-3-9(7-10)13-8-11(17-22-13)14(19)18-6-2-5-12(18)15(20)21/h1,3-4,7-8,12H,2,5-6H2,(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-1-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 320.73 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119366011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).