(3S,4R)-4-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid

C17H17NO4S — CID 16674855

IUPAC(3S,4R)-4-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2CN(C(=O)c3cccs3)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C17H17NO4S/c1-22-12-6-4-11(5-7-12)13-9-18(10-14(13)17(20)21)16(19)15-3-2-8-23-15/h2-8,13-14H,9-10H2,1H3,(H,20,21)/t13-,14+/m0/s1
InChIKeyZAHGSHOSLGHSSH-UONOGXRCSA-N
MW331.39 g/mol
LogP2.70
Rot. Bonds4

About (3S,4R)-4-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid

(3S,4R)-4-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 16674855) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is (3S,4R)-4-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID16674855
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name(3S,4R)-4-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2CN(C(=O)c3cccs3)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C17H17NO4S/c1-22-12-6-4-11(5-7-12)13-9-18(10-14(13)17(20)21)16(19)15-3-2-8-23-15/h2-8,13-14H,9-10H2,1H3,(H,20,21)/t13-,14+/m0/s1
InChIKeyZAHGSHOSLGHSSH-UONOGXRCSA-N
XLogP2.70
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 ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid (CID 16674855) is (3S,4R)-4-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid is COc1ccc([C@@H]2CN(C(=O)c3cccs3)C[C@H]2C(=O)O)cc1.
What is the InChIKey of (3S,4R)-4-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZAHGSHOSLGHSSH-UONOGXRCSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-22-12-6-4-11(5-7-12)13-9-18(10-14(13)17(20)21)16(19)15-3-2-8-23-15/h2-8,13-14H,9-10H2,1H3,(H,20,21)/t13-,14+/m0/s1.
What are the key properties of (3S,4R)-4-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 331.39 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 16674855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).