1-[[4-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C19H22N2O4S — CID 122004897

IUPAC1-[[4-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(-c2csc(CNC(=O)N3CCC(C)(C(=O)O)C3)c2)cc1
InChIInChI=1S/C19H22N2O4S/c1-19(17(22)23)7-8-21(12-19)18(24)20-10-16-9-14(11-26-16)13-3-5-15(25-2)6-4-13/h3-6,9,11H,7-8,10,12H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyYOXRMKRVBXAVBF-UHFFFAOYSA-N
MW374.46 g/mol
LogP3.43
Rot. Bonds5

About 1-[[4-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[[4-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122004897) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 1-[[4-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122004897
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name1-[[4-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(-c2csc(CNC(=O)N3CCC(C)(C(=O)O)C3)c2)cc1
InChIInChI=1S/C19H22N2O4S/c1-19(17(22)23)7-8-21(12-19)18(24)20-10-16-9-14(11-26-16)13-3-5-15(25-2)6-4-13/h3-6,9,11H,7-8,10,12H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyYOXRMKRVBXAVBF-UHFFFAOYSA-N
XLogP3.43
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-methoxycarbonylthiophen-2-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122124215
trans-(1S,2R)-1-[[4-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]-2-methylcyclopropane-1-carboxylic acid
CID 167801951
1-[3-(3,5-dimethoxyphenoxy)propylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122005796
(2R)-2-(hydroxymethyl)-N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]pyrrolidine-1-carboxamide
CID 111619348
3-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122004642
3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63147322
1-[(4-carboxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122019901
1-[(4-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 106900484
1-[(4-tert-butyl-1,3-thiazol-2-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122001026
(3R)-1-(4-methoxythiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124596105
3-amino-N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]butanamide;hydrochloride
CID 119818238
1-cyclopropyl-1-(2-hydroxyethyl)-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]urea
CID 111619363

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122004897) is 1-[[4-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid is COc1ccc(-c2csc(CNC(=O)N3CCC(C)(C(=O)O)C3)c2)cc1.
What is the InChIKey of 1-[[4-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is YOXRMKRVBXAVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-19(17(22)23)7-8-21(12-19)18(24)20-10-16-9-14(11-26-16)13-3-5-15(25-2)6-4-13/h3-6,9,11H,7-8,10,12H2,1-2H3,(H,20,24)(H,22,23).
What are the key properties of 1-[[4-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[[4-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 374.46 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122004897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).