(2S)-1-(thian-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid

C12H20N2O3S — CID 113363940

IUPAC(2S)-1-(thian-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)NCC1CCSCC1
InChIInChI=1S/C12H20N2O3S/c15-11(16)10-2-1-5-14(10)12(17)13-8-9-3-6-18-7-4-9/h9-10H,1-8H2,(H,13,17)(H,15,16)/t10-/m0/s1
InChIKeyWNRIROPHDJLWDB-JTQLQIEISA-N
MW272.37 g/mol
LogP1.39
Rot. Bonds3

About (2S)-1-(thian-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid

(2S)-1-(thian-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid (PubChem CID 113363940) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is (2S)-1-(thian-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(thian-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
PubChem CID113363940
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name(2S)-1-(thian-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)NCC1CCSCC1
InChIInChI=1S/C12H20N2O3S/c15-11(16)10-2-1-5-14(10)12(17)13-8-9-3-6-18-7-4-9/h9-10H,1-8H2,(H,13,17)(H,15,16)/t10-/m0/s1
InChIKeyWNRIROPHDJLWDB-JTQLQIEISA-N
XLogP1.39
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 ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(thiolan-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 107297606
1-(thiolan-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 107297455
(2S)-1-(oxan-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 55227623
1-(oxolan-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 62823489
1-[(3-methylcyclopentyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 107414526
1-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 79350073
4-[[(2-carbamoylpyrrolidine-1-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79524794
1-(2-thiomorpholin-4-ylethylcarbamoyl)azepane-2-carboxylic acid
CID 106326254
3-(cyclobutylmethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61197228
1-(prop-2-ynylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61192237
1-(prop-2-enylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61193747
(2S)-1-(3-cyclopentylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 103995479

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(thian-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(thian-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid (CID 113363940) is (2S)-1-(thian-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(thian-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(thian-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)NCC1CCSCC1.
What is the InChIKey of (2S)-1-(thian-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is WNRIROPHDJLWDB-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20N2O3S/c15-11(16)10-2-1-5-14(10)12(17)13-8-9-3-6-18-7-4-9/h9-10H,1-8H2,(H,13,17)(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-1-(thian-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(thian-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 272.37 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(thian-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 113363940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).