1-[(5-tert-butyl-3-methoxycarbonylthiophen-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid

C16H22N2O5S — CID 122084658

IUPAC1-[(5-tert-butyl-3-methoxycarbonylthiophen-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1cc(C(C)(C)C)sc1NC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C16H22N2O5S/c1-16(2,3)11-7-10(14(21)23-4)12(24-11)17-15(22)18-6-5-9(8-18)13(19)20/h7,9H,5-6,8H2,1-4H3,(H,17,22)(H,19,20)
InChIKeyAYIIRMVDXXISFL-UHFFFAOYSA-N
MW354.43 g/mol
LogP2.77
Rot. Bonds3

About 1-[(5-tert-butyl-3-methoxycarbonylthiophen-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid

1-[(5-tert-butyl-3-methoxycarbonylthiophen-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122084658) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is 1-[(5-tert-butyl-3-methoxycarbonylthiophen-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-tert-butyl-3-methoxycarbonylthiophen-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122084658
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name1-[(5-tert-butyl-3-methoxycarbonylthiophen-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1cc(C(C)(C)C)sc1NC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C16H22N2O5S/c1-16(2,3)11-7-10(14(21)23-4)12(24-11)17-15(22)18-6-5-9(8-18)13(19)20/h7,9H,5-6,8H2,1-4H3,(H,17,22)(H,19,20)
InChIKeyAYIIRMVDXXISFL-UHFFFAOYSA-N
XLogP2.77
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(5-tert-butyl-3-methoxycarbonylthiophen-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-[(5-tert-butyl-3-ethoxycarbonylthiophen-2-yl)carbamoyl]piperidine-4-carboxylic acid
CID 122087926
1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122085939
1-[(4-methoxycarbonyl-1H-indol-6-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122093673
1-[(3,5-dimethoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63032599
1-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122074107
1-[[3-methoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122087775
1-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-4-carboxylic acid
CID 122078600
1-[(5-methoxycarbonyl-2,4-dimethylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 122091208
3-[(5-tert-butyl-3-methoxycarbonylthiophen-2-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122084654
1-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122087759
1-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122079262
1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]piperidine-4-carboxylic acid
CID 122091475

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-3-methoxycarbonylthiophen-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(5-tert-butyl-3-methoxycarbonylthiophen-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 122084658) is 1-[(5-tert-butyl-3-methoxycarbonylthiophen-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-tert-butyl-3-methoxycarbonylthiophen-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-tert-butyl-3-methoxycarbonylthiophen-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid is COC(=O)c1cc(C(C)(C)C)sc1NC(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[(5-tert-butyl-3-methoxycarbonylthiophen-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is AYIIRMVDXXISFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-16(2,3)11-7-10(14(21)23-4)12(24-11)17-15(22)18-6-5-9(8-18)13(19)20/h7,9H,5-6,8H2,1-4H3,(H,17,22)(H,19,20).
What are the key properties of 1-[(5-tert-butyl-3-methoxycarbonylthiophen-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
1-[(5-tert-butyl-3-methoxycarbonylthiophen-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 354.43 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-3-methoxycarbonylthiophen-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122084658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).