(2S)-1-(cyclohexylsulfanylcarbamoyl)pyrrolidine-2-carboxylic acid

C12H20N2O3S — CID 141018502

IUPAC(2S)-1-(cyclohexylsulfanylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)NSC1CCCCC1
InChIInChI=1S/C12H20N2O3S/c15-11(16)10-7-4-8-14(10)12(17)13-18-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,13,17)(H,15,16)/t10-/m0/s1
InChIKeyYXAFGTSAVFIAQO-JTQLQIEISA-N
MW272.37 g/mol
LogP2.23
Rot. Bonds3

About (2S)-1-(cyclohexylsulfanylcarbamoyl)pyrrolidine-2-carboxylic acid

(2S)-1-(cyclohexylsulfanylcarbamoyl)pyrrolidine-2-carboxylic acid (PubChem CID 141018502) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is (2S)-1-(cyclohexylsulfanylcarbamoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(cyclohexylsulfanylcarbamoyl)pyrrolidine-2-carboxylic acid
PubChem CID141018502
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name(2S)-1-(cyclohexylsulfanylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)NSC1CCCCC1
InChIInChI=1S/C12H20N2O3S/c15-11(16)10-7-4-8-14(10)12(17)13-18-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,13,17)(H,15,16)/t10-/m0/s1
InChIKeyYXAFGTSAVFIAQO-JTQLQIEISA-N
XLogP2.23
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(cyclohexylsulfanylcarbamoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(cyclohexylsulfanylcarbamoyl)pyrrolidine-2-carboxylic acid (CID 141018502) is (2S)-1-(cyclohexylsulfanylcarbamoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(cyclohexylsulfanylcarbamoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(cyclohexylsulfanylcarbamoyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)NSC1CCCCC1.
What is the InChIKey of (2S)-1-(cyclohexylsulfanylcarbamoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is YXAFGTSAVFIAQO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20N2O3S/c15-11(16)10-7-4-8-14(10)12(17)13-18-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,13,17)(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-1-(cyclohexylsulfanylcarbamoyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(cyclohexylsulfanylcarbamoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 272.37 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(cyclohexylsulfanylcarbamoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 141018502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).