(4-nitrophenyl)methyl (2R,4S)-4-acetyl-2-(dimethylcarbamoyl)-2-sulfanylpyrrolidine-1-carboxylate

C17H21N3O6S — CID 175213833

IUPAC(4-nitrophenyl)methyl (2R,4S)-4-acetyl-2-(dimethylcarbamoyl)-2-sulfanylpyrrolidine-1-carboxylate
SMILESCC(=O)[C@@H]1CN(C(=O)OCc2ccc([N+](=O)[O-])cc2)[C@](S)(C(=O)N(C)C)C1
InChIInChI=1S/C17H21N3O6S/c1-11(21)13-8-17(27,15(22)18(2)3)19(9-13)16(23)26-10-12-4-6-14(7-5-12)20(24)25/h4-7,13,27H,8-10H2,1-3H3/t13-,17+/m0/s1
InChIKeyILOVHDFFOVOVQT-SUMWQHHRSA-N
MW395.44 g/mol
LogP1.86
Rot. Bonds5

About (4-nitrophenyl)methyl (2R,4S)-4-acetyl-2-(dimethylcarbamoyl)-2-sulfanylpyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2R,4S)-4-acetyl-2-(dimethylcarbamoyl)-2-sulfanylpyrrolidine-1-carboxylate (PubChem CID 175213833) has the molecular formula C17H21N3O6S and a molecular weight of 395.44 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2R,4S)-4-acetyl-2-(dimethylcarbamoyl)-2-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2R,4S)-4-acetyl-2-(dimethylcarbamoyl)-2-sulfanylpyrrolidine-1-carboxylate
PubChem CID175213833
Molecular FormulaC17H21N3O6S
Molecular Weight395.44 g/mol
Exact Mass395.12
IUPAC Name(4-nitrophenyl)methyl (2R,4S)-4-acetyl-2-(dimethylcarbamoyl)-2-sulfanylpyrrolidine-1-carboxylate
SMILESCC(=O)[C@@H]1CN(C(=O)OCc2ccc([N+](=O)[O-])cc2)[C@](S)(C(=O)N(C)C)C1
InChIInChI=1S/C17H21N3O6S/c1-11(21)13-8-17(27,15(22)18(2)3)19(9-13)16(23)26-10-12-4-6-14(7-5-12)20(24)25/h4-7,13,27H,8-10H2,1-3H3/t13-,17+/m0/s1
InChIKeyILOVHDFFOVOVQT-SUMWQHHRSA-N
XLogP1.86
TPSA110.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 51.86
H-Bond Donors ≤ 51
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)-4-acetylsulfanyl-2-(dimethylcarbamoyl)-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 57056386
(4-nitrophenyl)methyl (4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 24744264
(4-nitrophenyl)methyl (2R,4S)-4-bromo-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
CID 163211698
bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate
CID 10983428
bis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate
CID 14852197
2-[(2R,4R)-2-formyl-4-hydroxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 57026767
(4-nitrophenyl)methyl piperidine-1-carboxylate
CID 14021155
(4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfamoylpyrrolidine-1-carboxylate;(4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 161170594
(4-nitrophenyl)methyl 2-[2-(dimethylamino)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 154478977
(4-nitrophenyl)methyl 1-acetylpiperidine-4-carboxylate
CID 78764011
(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

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2R,4S)-4-acetyl-2-(dimethylcarbamoyl)-2-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2R,4S)-4-acetyl-2-(dimethylcarbamoyl)-2-sulfanylpyrrolidine-1-carboxylate (CID 175213833) is (4-nitrophenyl)methyl (2R,4S)-4-acetyl-2-(dimethylcarbamoyl)-2-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2R,4S)-4-acetyl-2-(dimethylcarbamoyl)-2-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2R,4S)-4-acetyl-2-(dimethylcarbamoyl)-2-sulfanylpyrrolidine-1-carboxylate is CC(=O)[C@@H]1CN(C(=O)OCc2ccc([N+](=O)[O-])cc2)[C@](S)(C(=O)N(C)C)C1.
What is the InChIKey of (4-nitrophenyl)methyl (2R,4S)-4-acetyl-2-(dimethylcarbamoyl)-2-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is ILOVHDFFOVOVQT-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H21N3O6S/c1-11(21)13-8-17(27,15(22)18(2)3)19(9-13)16(23)26-10-12-4-6-14(7-5-12)20(24)25/h4-7,13,27H,8-10H2,1-3H3/t13-,17+/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2R,4S)-4-acetyl-2-(dimethylcarbamoyl)-2-sulfanylpyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2R,4S)-4-acetyl-2-(dimethylcarbamoyl)-2-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 395.44 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2R,4S)-4-acetyl-2-(dimethylcarbamoyl)-2-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 175213833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).