methanol;methyl (2S,4R)-4-[(4-methoxycarbonylphenyl)sulfanylamino]pyrrolidine-2-carboxylate

C15H22N2O5S — CID 162749981

IUPACmethanol;methyl (2S,4R)-4-[(4-methoxycarbonylphenyl)sulfanylamino]pyrrolidine-2-carboxylate
SMILESCO.COC(=O)c1ccc(SN[C@H]2CN[C@H](C(=O)OC)C2)cc1
InChIInChI=1S/C14H18N2O4S.CH4O/c1-19-13(17)9-3-5-11(6-4-9)21-16-10-7-12(15-8-10)14(18)20-2;1-2/h3-6,10,12,15-16H,7-8H2,1-2H3;2H,1H3/t10-,12+;/m1./s1
InChIKeyBRGSFEASPUDSND-IYJPBCIQSA-N
MW342.42 g/mol
LogP0.58
Rot. Bonds5

About methanol;methyl (2S,4R)-4-[(4-methoxycarbonylphenyl)sulfanylamino]pyrrolidine-2-carboxylate

methanol;methyl (2S,4R)-4-[(4-methoxycarbonylphenyl)sulfanylamino]pyrrolidine-2-carboxylate (PubChem CID 162749981) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is methanol;methyl (2S,4R)-4-[(4-methoxycarbonylphenyl)sulfanylamino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethanol;methyl (2S,4R)-4-[(4-methoxycarbonylphenyl)sulfanylamino]pyrrolidine-2-carboxylate
PubChem CID162749981
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Namemethanol;methyl (2S,4R)-4-[(4-methoxycarbonylphenyl)sulfanylamino]pyrrolidine-2-carboxylate
SMILESCO.COC(=O)c1ccc(SN[C@H]2CN[C@H](C(=O)OC)C2)cc1
InChIInChI=1S/C14H18N2O4S.CH4O/c1-19-13(17)9-3-5-11(6-4-9)21-16-10-7-12(15-8-10)14(18)20-2;1-2/h3-6,10,12,15-16H,7-8H2,1-2H3;2H,1H3/t10-,12+;/m1./s1
InChIKeyBRGSFEASPUDSND-IYJPBCIQSA-N
XLogP0.58
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 methanol;methyl (2S,4R)-4-[(4-methoxycarbonylphenyl)sulfanylamino]pyrrolidine-2-carboxylate?
The IUPAC name of methanol;methyl (2S,4R)-4-[(4-methoxycarbonylphenyl)sulfanylamino]pyrrolidine-2-carboxylate (CID 162749981) is methanol;methyl (2S,4R)-4-[(4-methoxycarbonylphenyl)sulfanylamino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methanol;methyl (2S,4R)-4-[(4-methoxycarbonylphenyl)sulfanylamino]pyrrolidine-2-carboxylate?
The canonical SMILES for methanol;methyl (2S,4R)-4-[(4-methoxycarbonylphenyl)sulfanylamino]pyrrolidine-2-carboxylate is CO.COC(=O)c1ccc(SN[C@H]2CN[C@H](C(=O)OC)C2)cc1.
What is the InChIKey of methanol;methyl (2S,4R)-4-[(4-methoxycarbonylphenyl)sulfanylamino]pyrrolidine-2-carboxylate?
The InChIKey is BRGSFEASPUDSND-IYJPBCIQSA-N. The full InChI is InChI=1S/C14H18N2O4S.CH4O/c1-19-13(17)9-3-5-11(6-4-9)21-16-10-7-12(15-8-10)14(18)20-2;1-2/h3-6,10,12,15-16H,7-8H2,1-2H3;2H,1H3/t10-,12+;/m1./s1.
What are the key properties of methanol;methyl (2S,4R)-4-[(4-methoxycarbonylphenyl)sulfanylamino]pyrrolidine-2-carboxylate?
methanol;methyl (2S,4R)-4-[(4-methoxycarbonylphenyl)sulfanylamino]pyrrolidine-2-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;methyl (2S,4R)-4-[(4-methoxycarbonylphenyl)sulfanylamino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 162749981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).