1-[(3-methylthiophen-2-yl)methylcarbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid

C15H22N2O3S — CID 106983964

IUPAC1-[(3-methylthiophen-2-yl)methylcarbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCc1ccsc1CNC(=O)N1CCC(C(=O)O)(C(C)C)C1
InChIInChI=1S/C15H22N2O3S/c1-10(2)15(13(18)19)5-6-17(9-15)14(20)16-8-12-11(3)4-7-21-12/h4,7,10H,5-6,8-9H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyMRDQARCDKDJNHB-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.70
Rot. Bonds4

About 1-[(3-methylthiophen-2-yl)methylcarbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-[(3-methylthiophen-2-yl)methylcarbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106983964) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-[(3-methylthiophen-2-yl)methylcarbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methylthiophen-2-yl)methylcarbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106983964
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name1-[(3-methylthiophen-2-yl)methylcarbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCc1ccsc1CNC(=O)N1CCC(C(=O)O)(C(C)C)C1
InChIInChI=1S/C15H22N2O3S/c1-10(2)15(13(18)19)5-6-17(9-15)14(20)16-8-12-11(3)4-7-21-12/h4,7,10H,5-6,8-9H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyMRDQARCDKDJNHB-UHFFFAOYSA-N
XLogP2.70
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methylthiophene-2-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982644
N-[(3-methylthiophen-2-yl)methyl]piperazine-1-carboxamide
CID 115171574
1-[(3-methylphenyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982829
1-[3-(methylamino)propylcarbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983750
1-[(4-fluorophenyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982823
1-[2-(furan-2-yl)ethylcarbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983782
1-[(3-methylthiophen-2-yl)methylcarbamoyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978501
3-propan-2-yl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 106983968
1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983904
1-[(5-amino-5-oxopentyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106239010
1-(cyclohexylmethylcarbamoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983688
3-methyl-1-[(3-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 102782899

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylthiophen-2-yl)methylcarbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3-methylthiophen-2-yl)methylcarbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106983964) is 1-[(3-methylthiophen-2-yl)methylcarbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-methylthiophen-2-yl)methylcarbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-methylthiophen-2-yl)methylcarbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid is Cc1ccsc1CNC(=O)N1CCC(C(=O)O)(C(C)C)C1.
What is the InChIKey of 1-[(3-methylthiophen-2-yl)methylcarbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is MRDQARCDKDJNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-10(2)15(13(18)19)5-6-17(9-15)14(20)16-8-12-11(3)4-7-21-12/h4,7,10H,5-6,8-9H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 1-[(3-methylthiophen-2-yl)methylcarbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-[(3-methylthiophen-2-yl)methylcarbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 310.42 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylthiophen-2-yl)methylcarbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106983964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).