5-[(3S)-3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid

C17H17NO4S — CID 124687784

IUPAC5-[(3S)-3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
SMILESCOc1ccc([C@@H]2CCN(C(=O)c3ccc(C(=O)O)s3)C2)cc1
InChIInChI=1S/C17H17NO4S/c1-22-13-4-2-11(3-5-13)12-8-9-18(10-12)16(19)14-6-7-15(23-14)17(20)21/h2-7,12H,8-10H2,1H3,(H,20,21)/t12-/m1/s1
InChIKeyXLJFYNJOSUWTOP-GFCCVEGCSA-N
MW331.39 g/mol
LogP3.08
Rot. Bonds4

About 5-[(3S)-3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid

5-[(3S)-3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid (PubChem CID 124687784) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 5-[(3S)-3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3S)-3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
PubChem CID124687784
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name5-[(3S)-3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
SMILESCOc1ccc([C@@H]2CCN(C(=O)c3ccc(C(=O)O)s3)C2)cc1
InChIInChI=1S/C17H17NO4S/c1-22-13-4-2-11(3-5-13)12-8-9-18(10-12)16(19)14-6-7-15(23-14)17(20)21/h2-7,12H,8-10H2,1H3,(H,20,21)/t12-/m1/s1
InChIKeyXLJFYNJOSUWTOP-GFCCVEGCSA-N
XLogP3.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3S)-3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid
CID 124687783
cyclobutyl-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 93480734
2-[4-(4-methoxyphenyl)piperidin-1-yl]-2-oxoacetic acid
CID 82133438
2-[3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid
CID 122055956
(2,5-dimethylfuran-3-yl)-[(3R)-3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 93480756
5-[4-(5-methoxy-1H-indol-3-yl)piperidine-1-carbonyl]thiophene-2-carboxylic acid
CID 167745823
(2S)-2-amino-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 119313373
[3-(4-methoxyphenyl)pyrrolidin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119313376
2-cyclopentyl-1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 93480750
[3-(4-methoxyphenyl)pyrrolidin-1-yl]-pyrrolidin-2-ylmethanone;hydrochloride
CID 119313382
(3-amino-4-methylphenyl)-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 86780197
N-(4-hydroxycyclohexyl)-3-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 110913057

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(3S)-3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid (CID 124687784) is 5-[(3S)-3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(3S)-3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(3S)-3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid is COc1ccc([C@@H]2CCN(C(=O)c3ccc(C(=O)O)s3)C2)cc1.
What is the InChIKey of 5-[(3S)-3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid?
The InChIKey is XLJFYNJOSUWTOP-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-22-13-4-2-11(3-5-13)12-8-9-18(10-12)16(19)14-6-7-15(23-14)17(20)21/h2-7,12H,8-10H2,1H3,(H,20,21)/t12-/m1/s1.
What are the key properties of 5-[(3S)-3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid?
5-[(3S)-3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid has a molecular weight of 331.39 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 124687784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).