(2R)-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid

C13H16N2O3S — CID 107642300

IUPAC(2R)-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCSc1ccccc1NC(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C13H16N2O3S/c1-19-11-7-3-2-5-9(11)14-13(18)15-8-4-6-10(15)12(16)17/h2-3,5,7,10H,4,6,8H2,1H3,(H,14,18)(H,16,17)/t10-/m1/s1
InChIKeyALCKSBJNLPTBHV-SNVBAGLBSA-N
MW280.35 g/mol
LogP2.49
Rot. Bonds3

About (2R)-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 107642300) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is (2R)-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID107642300
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name(2R)-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCSc1ccccc1NC(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C13H16N2O3S/c1-19-11-7-3-2-5-9(11)14-13(18)15-8-4-6-10(15)12(16)17/h2-3,5,7,10H,4,6,8H2,1H3,(H,14,18)(H,16,17)/t10-/m1/s1
InChIKeyALCKSBJNLPTBHV-SNVBAGLBSA-N
XLogP2.49
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[(3-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 78922581
1-[(2-methyl-3-pyridinyl)carbamoyl]azepane-2-carboxylic acid
CID 79043925
1-[(5-chloro-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61192230
1-[(5-chloro-2-phenylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 90459957
1-[(2,3,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 62812905
1-[(5-fluoro-2-methylphenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61192061
1-[(3,4-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61185440
1-(1-phenylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 63010608
2-N-tert-butyl-1-N-(2-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 3230177
2-N,2-N-dimethyl-1-N-(2-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 53015936
(3R)-N-(2-methylsulfanylphenyl)-3-(2-phenylacetyl)piperidine-1-carboxamide
CID 95709749
1-[(5-chloro-2-phenoxyphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 90459455

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid (CID 107642300) is (2R)-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid is CSc1ccccc1NC(=O)N1CCC[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ALCKSBJNLPTBHV-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-19-11-7-3-2-5-9(11)14-13(18)15-8-4-6-10(15)12(16)17/h2-3,5,7,10H,4,6,8H2,1H3,(H,14,18)(H,16,17)/t10-/m1/s1.
What are the key properties of (2R)-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 280.35 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 107642300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).