1-(benzylamino)sulfanylcarbonylpyrrolidine-2-carboxylic acid

C13H16N2O3S — CID 21160027

IUPAC1-(benzylamino)sulfanylcarbonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)SNCc1ccccc1
InChIInChI=1S/C13H16N2O3S/c16-12(17)11-7-4-8-15(11)13(18)19-14-9-10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,7-9H2,(H,16,17)
InChIKeyCXSDJWLGBDZVCP-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.09
Rot. Bonds4

About 1-(benzylamino)sulfanylcarbonylpyrrolidine-2-carboxylic acid

1-(benzylamino)sulfanylcarbonylpyrrolidine-2-carboxylic acid (PubChem CID 21160027) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 1-(benzylamino)sulfanylcarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(benzylamino)sulfanylcarbonylpyrrolidine-2-carboxylic acid
PubChem CID21160027
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name1-(benzylamino)sulfanylcarbonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)SNCc1ccccc1
InChIInChI=1S/C13H16N2O3S/c16-12(17)11-7-4-8-15(11)13(18)19-14-9-10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,7-9H2,(H,16,17)
InChIKeyCXSDJWLGBDZVCP-UHFFFAOYSA-N
XLogP2.09
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(2-phenylethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 28509967
(2S)-1-[3-(2-phenylethyldisulfanyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 54508077
1-N-benzyl-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 47085421
1-(1-phenylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 63010608
(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10039116
(2R)-1-[2-(benzylamino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 75482539
1-(3-phenylmethoxypropanoyl)pyrrolidine-2-carboxylic acid
CID 122133029
1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]azetidine-2-carboxylic acid
CID 14499798
(2S)-1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119365208
1-[(3-fluorophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61195010
(2S)-1-[4-(1,3-diphenylpropan-2-ylamino)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 97302032
(2S)-1-[(3-bromophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 54595787

Frequently Asked Questions

What is the IUPAC name of 1-(benzylamino)sulfanylcarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(benzylamino)sulfanylcarbonylpyrrolidine-2-carboxylic acid (CID 21160027) is 1-(benzylamino)sulfanylcarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(benzylamino)sulfanylcarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(benzylamino)sulfanylcarbonylpyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)SNCc1ccccc1.
What is the InChIKey of 1-(benzylamino)sulfanylcarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is CXSDJWLGBDZVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c16-12(17)11-7-4-8-15(11)13(18)19-14-9-10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,7-9H2,(H,16,17).
What are the key properties of 1-(benzylamino)sulfanylcarbonylpyrrolidine-2-carboxylic acid?
1-(benzylamino)sulfanylcarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 280.35 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylamino)sulfanylcarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 21160027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).