1-[[3-methoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid

C16H22N2O5S — CID 122087775

IUPAC1-[[3-methoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1c(CC(C)C)csc1NC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C16H22N2O5S/c1-9(2)6-11-8-24-13(12(11)15(21)23-3)17-16(22)18-5-4-10(7-18)14(19)20/h8-10H,4-7H2,1-3H3,(H,17,22)(H,19,20)
InChIKeyXFZPLUTYEAICQT-UHFFFAOYSA-N
MW354.43 g/mol
LogP2.67
Rot. Bonds5

About 1-[[3-methoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid

1-[[3-methoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122087775) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is 1-[[3-methoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-methoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122087775
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name1-[[3-methoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1c(CC(C)C)csc1NC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C16H22N2O5S/c1-9(2)6-11-8-24-13(12(11)15(21)23-3)17-16(22)18-5-4-10(7-18)14(19)20/h8-10H,4-7H2,1-3H3,(H,17,22)(H,19,20)
InChIKeyXFZPLUTYEAICQT-UHFFFAOYSA-N
XLogP2.67
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[3-methoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122085939
1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 106262196
1-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63031885
1-[(5-tert-butyl-3-methoxycarbonylthiophen-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122084658
1-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-4-carboxylic acid
CID 122078600
methyl 2-[(3-bromothiophene-2-carbonyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 55760685
1-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122087759
1-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075376
1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119355020
1-[(4-ethyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122085919
1-(2-methoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 102699573
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methylpropyl)thiophene-3-carboxylic acid
CID 19100734

Frequently Asked Questions

What is the IUPAC name of 1-[[3-methoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[3-methoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122087775) is 1-[[3-methoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-methoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-methoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid is COC(=O)c1c(CC(C)C)csc1NC(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[[3-methoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is XFZPLUTYEAICQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-9(2)6-11-8-24-13(12(11)15(21)23-3)17-16(22)18-5-4-10(7-18)14(19)20/h8-10H,4-7H2,1-3H3,(H,17,22)(H,19,20).
What are the key properties of 1-[[3-methoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
1-[[3-methoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 354.43 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-methoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122087775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).