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

C16H15ClN2O4 — CID 124695570

IUPAC(3S)-1-[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(C(=O)c2cc(-c3cccc(Cl)c3)no2)C1
InChIInChI=1S/C16H15ClN2O4/c1-16(15(21)22)5-6-19(9-16)14(20)13-8-12(18-23-13)10-3-2-4-11(17)7-10/h2-4,7-8H,5-6,9H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyUUMPXSSGSVRKQJ-INIZCTEOSA-N
MW334.76 g/mol
LogP2.93
Rot. Bonds3

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

(3S)-1-[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 124695570) has the molecular formula C16H15ClN2O4 and a molecular weight of 334.76 g/mol. Its IUPAC name is (3S)-1-[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID124695570
Molecular FormulaC16H15ClN2O4
Molecular Weight334.76 g/mol
Exact Mass334.07
IUPAC Name(3S)-1-[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(C(=O)c2cc(-c3cccc(Cl)c3)no2)C1
InChIInChI=1S/C16H15ClN2O4/c1-16(15(21)22)5-6-19(9-16)14(20)13-8-12(18-23-13)10-3-2-4-11(17)7-10/h2-4,7-8H,5-6,9H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyUUMPXSSGSVRKQJ-INIZCTEOSA-N
XLogP2.93
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-(3-phenyl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 119257353
(3S)-1-[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]pyrrolidine-3-carboxylic acid
CID 124703485
[3-(3-chlorophenyl)-1,2-oxazol-5-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119578421
3-fluoro-1-(3-phenyl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 119259427
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 120804819
1-[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256257
[3-(3-chlorophenyl)-1,2-oxazol-5-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119540304
1-(5-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55167093
(3R)-1-(furan-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 95020168
[3-(1-aminoethyl)piperidin-1-yl]-[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methanone;hydrochloride
CID 119594663
1-(4-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146558
1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146305

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (CID 124695570) is (3S)-1-[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is C[C@]1(C(=O)O)CCN(C(=O)c2cc(-c3cccc(Cl)c3)no2)C1.
What is the InChIKey of (3S)-1-[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is UUMPXSSGSVRKQJ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H15ClN2O4/c1-16(15(21)22)5-6-19(9-16)14(20)13-8-12(18-23-13)10-3-2-4-11(17)7-10/h2-4,7-8H,5-6,9H2,1H3,(H,21,22)/t16-/m0/s1.
What are the key properties of (3S)-1-[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
(3S)-1-[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 334.76 g/mol, XLogP of 2.93, 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]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124695570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).