(4-nitrophenyl)methyl (2S,4S)-2-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate

C17H23N3O6S — CID 54427220

IUPAC(4-nitrophenyl)methyl (2S,4S)-2-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESCC[C@@H](CO)NC(=O)[C@@H]1C[C@H](S)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H23N3O6S/c1-2-12(9-21)18-16(22)15-7-14(27)8-19(15)17(23)26-10-11-3-5-13(6-4-11)20(24)25/h3-6,12,14-15,21,27H,2,7-10H2,1H3,(H,18,22)/t12-,14-,15-/m0/s1
InChIKeyWEYDIQCWDBHLAE-QEJZJMRPSA-N
MW397.45 g/mol
LogP1.49
Rot. Bonds7

About (4-nitrophenyl)methyl (2S,4S)-2-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4S)-2-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 54427220) has the molecular formula C17H23N3O6S and a molecular weight of 397.45 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4S)-2-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4S)-2-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID54427220
Molecular FormulaC17H23N3O6S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC Name(4-nitrophenyl)methyl (2S,4S)-2-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESCC[C@@H](CO)NC(=O)[C@@H]1C[C@H](S)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H23N3O6S/c1-2-12(9-21)18-16(22)15-7-14(27)8-19(15)17(23)26-10-11-3-5-13(6-4-11)20(24)25/h3-6,12,14-15,21,27H,2,7-10H2,1H3,(H,18,22)/t12-,14-,15-/m0/s1
InChIKeyWEYDIQCWDBHLAE-QEJZJMRPSA-N
XLogP1.49
TPSA122.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[[(2R)-2-hydroxybutyl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 15283425
(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 87883694
(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 (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 (2R,5S)-2,5-dimethyl-4-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 86751994
(4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfamoylpyrrolidine-1-carboxylate;(4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 161170594
(4-nitrophenyl)methyl (2S,4S)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 10833979
2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57024778
(4-nitrophenyl)methyl (2S,4S)-2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate
CID 18647676
(4-nitrophenyl)methyl 2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate
CID 19990919

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4S)-2-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4S)-2-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate (CID 54427220) is (4-nitrophenyl)methyl (2S,4S)-2-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4S)-2-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4S)-2-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate is CC[C@@H](CO)NC(=O)[C@@H]1C[C@H](S)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4S)-2-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is WEYDIQCWDBHLAE-QEJZJMRPSA-N. The full InChI is InChI=1S/C17H23N3O6S/c1-2-12(9-21)18-16(22)15-7-14(27)8-19(15)17(23)26-10-11-3-5-13(6-4-11)20(24)25/h3-6,12,14-15,21,27H,2,7-10H2,1H3,(H,18,22)/t12-,14-,15-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4S)-2-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4S)-2-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 397.45 g/mol, XLogP of 1.49, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4S)-2-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 54427220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).