(2R)-2-methyl-N-(2-nitrophenyl)sulfanylpyrrolidine-1-carboxamide

C12H15N3O3S — CID 90927012

IUPAC(2R)-2-methyl-N-(2-nitrophenyl)sulfanylpyrrolidine-1-carboxamide
SMILESC[C@@H]1CCCN1C(=O)NSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O3S/c1-9-5-4-8-14(9)12(16)13-19-11-7-3-2-6-10(11)15(17)18/h2-3,6-7,9H,4-5,8H2,1H3,(H,13,16)/t9-/m1/s1
InChIKeyPYIDRFVIFSXOLZ-SECBINFHSA-N
MW281.34 g/mol
LogP2.80
Rot. Bonds3

About (2R)-2-methyl-N-(2-nitrophenyl)sulfanylpyrrolidine-1-carboxamide

(2R)-2-methyl-N-(2-nitrophenyl)sulfanylpyrrolidine-1-carboxamide (PubChem CID 90927012) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is (2R)-2-methyl-N-(2-nitrophenyl)sulfanylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-methyl-N-(2-nitrophenyl)sulfanylpyrrolidine-1-carboxamide
PubChem CID90927012
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name(2R)-2-methyl-N-(2-nitrophenyl)sulfanylpyrrolidine-1-carboxamide
SMILESC[C@@H]1CCCN1C(=O)NSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O3S/c1-9-5-4-8-14(9)12(16)13-19-11-7-3-2-6-10(11)15(17)18/h2-3,6-7,9H,4-5,8H2,1H3,(H,13,16)/t9-/m1/s1
InChIKeyPYIDRFVIFSXOLZ-SECBINFHSA-N
XLogP2.80
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide
CID 87823456
N-(2-nitrophenyl)sulfanylpropanamide
CID 134920516
tert-butyl N-(2-nitrophenyl)sulfanylcarbamate
CID 145201924
N-benzhydryl-2-methylpiperidine-1-carboxamide
CID 108867475
2-methyl-N-(4-nitrophenyl)piperidine-1-carboxamide
CID 3456969
(2-chloro-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 112576207
2-methyl-1-(2-nitrophenoxy)piperidine
CID 12720965
N-cyclohexylcyclohexanamine;(2R)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid
CID 133126775
(2S)-2-(2-methylphenyl)-N-(2-nitrophenyl)pyrrolidine-1-carboxamide
CID 94080933
(2S)-2-(4-methylphenyl)-N-(2-nitrophenyl)pyrrolidine-1-carboxamide
CID 51855647
2-methyl-N-(4-phenylphenyl)piperidine-1-carboxamide
CID 23823514
1-[(2-nitrophenyl)sulfanylamino]cyclobutane-1-carboxylic acid
CID 144522687

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-N-(2-nitrophenyl)sulfanylpyrrolidine-1-carboxamide?
The IUPAC name of (2R)-2-methyl-N-(2-nitrophenyl)sulfanylpyrrolidine-1-carboxamide (CID 90927012) is (2R)-2-methyl-N-(2-nitrophenyl)sulfanylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-2-methyl-N-(2-nitrophenyl)sulfanylpyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-2-methyl-N-(2-nitrophenyl)sulfanylpyrrolidine-1-carboxamide is C[C@@H]1CCCN1C(=O)NSc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2R)-2-methyl-N-(2-nitrophenyl)sulfanylpyrrolidine-1-carboxamide?
The InChIKey is PYIDRFVIFSXOLZ-SECBINFHSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-9-5-4-8-14(9)12(16)13-19-11-7-3-2-6-10(11)15(17)18/h2-3,6-7,9H,4-5,8H2,1H3,(H,13,16)/t9-/m1/s1.
What are the key properties of (2R)-2-methyl-N-(2-nitrophenyl)sulfanylpyrrolidine-1-carboxamide?
(2R)-2-methyl-N-(2-nitrophenyl)sulfanylpyrrolidine-1-carboxamide has a molecular weight of 281.34 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-N-(2-nitrophenyl)sulfanylpyrrolidine-1-carboxamide is sourced from PubChem (CID 90927012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).