(2R,3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-oxo-2-thiophen-3-ylpyrrolidine-3-carboxylic acid

C15H16N2O4S — CID 95332145

IUPAC(2R,3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-oxo-2-thiophen-3-ylpyrrolidine-3-carboxylic acid
SMILESCc1noc(C)c1CN1C(=O)C[C@@H](C(=O)O)[C@@H]1c1ccsc1
InChIInChI=1S/C15H16N2O4S/c1-8-12(9(2)21-16-8)6-17-13(18)5-11(15(19)20)14(17)10-3-4-22-7-10/h3-4,7,11,14H,5-6H2,1-2H3,(H,19,20)/t11-,14+/m1/s1
InChIKeyZLBXLKXELLYABP-RISCZKNCSA-N
MW320.37 g/mol
LogP2.53
Rot. Bonds4

About (2R,3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-oxo-2-thiophen-3-ylpyrrolidine-3-carboxylic acid

(2R,3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-oxo-2-thiophen-3-ylpyrrolidine-3-carboxylic acid (PubChem CID 95332145) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is (2R,3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-oxo-2-thiophen-3-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-oxo-2-thiophen-3-ylpyrrolidine-3-carboxylic acid
PubChem CID95332145
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name(2R,3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-oxo-2-thiophen-3-ylpyrrolidine-3-carboxylic acid
SMILESCc1noc(C)c1CN1C(=O)C[C@@H](C(=O)O)[C@@H]1c1ccsc1
InChIInChI=1S/C15H16N2O4S/c1-8-12(9(2)21-16-8)6-17-13(18)5-11(15(19)20)14(17)10-3-4-22-7-10/h3-4,7,11,14H,5-6H2,1-2H3,(H,19,20)/t11-,14+/m1/s1
InChIKeyZLBXLKXELLYABP-RISCZKNCSA-N
XLogP2.53
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(2R,3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-oxo-2-phenylpiperidine-3-carboxylic acid
CID 95291447
(2S,3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid
CID 95291470
(2R,3S)-2-(1-tert-butylpyrazol-4-yl)-5-oxo-1-(thiophen-3-ylmethyl)pyrrolidine-3-carboxylic acid
CID 95763684
(2R,3S)-5-oxo-2-phenyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 95311589
(2S,6R)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-6-thiophen-3-ylmorpholine-4-carboxamide
CID 97320853
(2S,3R)-2-(1-methylpyrazol-4-yl)-6-oxo-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid
CID 95321612
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 56816308
1-benzyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 4025878
1-butyl-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]-5-(4-methoxyphenyl)pyrrolidin-2-one
CID 55644287
(2S,3R)-6-oxo-2-thiophen-3-yl-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid
CID 95763653
(5S,9S)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-methyl-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one
CID 97471799
1-ethyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 13361997

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-oxo-2-thiophen-3-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-oxo-2-thiophen-3-ylpyrrolidine-3-carboxylic acid (CID 95332145) is (2R,3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-oxo-2-thiophen-3-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-oxo-2-thiophen-3-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-oxo-2-thiophen-3-ylpyrrolidine-3-carboxylic acid is Cc1noc(C)c1CN1C(=O)C[C@@H](C(=O)O)[C@@H]1c1ccsc1.
What is the InChIKey of (2R,3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-oxo-2-thiophen-3-ylpyrrolidine-3-carboxylic acid?
The InChIKey is ZLBXLKXELLYABP-RISCZKNCSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-8-12(9(2)21-16-8)6-17-13(18)5-11(15(19)20)14(17)10-3-4-22-7-10/h3-4,7,11,14H,5-6H2,1-2H3,(H,19,20)/t11-,14+/m1/s1.
What are the key properties of (2R,3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-oxo-2-thiophen-3-ylpyrrolidine-3-carboxylic acid?
(2R,3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-oxo-2-thiophen-3-ylpyrrolidine-3-carboxylic acid has a molecular weight of 320.37 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-oxo-2-thiophen-3-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 95332145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).