(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid

C13H14N2O6S — CID 87883694

IUPAC(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](S)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H14N2O6S/c16-12(17)11-5-10(22)6-14(11)13(18)21-7-8-1-3-9(4-2-8)15(19)20/h1-4,10-11,22H,5-7H2,(H,16,17)/t10-,11-/m0/s1
InChIKeyRDEHKQSWZMZIIJ-QWRGUYRKSA-N
MW326.33 g/mol
LogP1.69
Rot. Bonds4

About (2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid

(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid (PubChem CID 87883694) has the molecular formula C13H14N2O6S and a molecular weight of 326.33 g/mol. Its IUPAC name is (2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
PubChem CID87883694
Molecular FormulaC13H14N2O6S
Molecular Weight326.33 g/mol
Exact Mass326.06
IUPAC Name(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](S)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H14N2O6S/c16-12(17)11-5-10(22)6-14(11)13(18)21-7-8-1-3-9(4-2-8)15(19)20/h1-4,10-11,22H,5-7H2,(H,16,17)/t10-,11-/m0/s1
InChIKeyRDEHKQSWZMZIIJ-QWRGUYRKSA-N
XLogP1.69
TPSA109.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (2S,4S)-2-carbamoyl-4-sulfanylpyrrolidine-1-carboxylate
CID 13324681
(4-nitrophenyl)methyl (4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 24744264
(4-nitrophenyl)methyl (2R,5S)-2,5-dimethyl-4-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 86751994
(2S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-trimethylsilyloxypyrrolidine-2-carboxylic acid
CID 57244001
(4-nitrophenyl)methyl 2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate
CID 19990919
(4-nitrophenyl)methyl (2S,4S)-2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate
CID 18647676
(4-nitrophenyl)methyl (2S,4S)-2-[[(2R)-2-hydroxybutyl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 15283425
(4-nitrophenyl)methyl (2S,4S)-2-[(4-sulfamoylphenyl)methylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 90369152
(4-nitrophenyl)methyl 2-[(4-sulfamoylphenyl)methylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 90369153
(4-nitrophenyl)methyl (2S,4S)-2-[4-[2-[(4-nitrophenyl)methoxy]-2-oxoethyl]piperazine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 86753699
bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate
CID 10983428
(4-nitrophenyl)methyl (2S,4S)-2-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 54427220

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid (CID 87883694) is (2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](S)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid?
The InChIKey is RDEHKQSWZMZIIJ-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H14N2O6S/c16-12(17)11-5-10(22)6-14(11)13(18)21-7-8-1-3-9(4-2-8)15(19)20/h1-4,10-11,22H,5-7H2,(H,16,17)/t10-,11-/m0/s1.
What are the key properties of (2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid?
(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid has a molecular weight of 326.33 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 87883694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).