3-(2-methylpropyl)-1-(3-methylsulfonyl-2-nitrophenyl)pyrrolidine

C15H22N2O4S — CID 133414248

IUPAC3-(2-methylpropyl)-1-(3-methylsulfonyl-2-nitrophenyl)pyrrolidine
SMILESCC(C)CC1CCN(c2cccc(S(C)(=O)=O)c2[N+](=O)[O-])C1
InChIInChI=1S/C15H22N2O4S/c1-11(2)9-12-7-8-16(10-12)13-5-4-6-14(22(3,20)21)15(13)17(18)19/h4-6,11-12H,7-10H2,1-3H3
InChIKeyQKIISYSTWZLKIP-UHFFFAOYSA-N
MW326.42 g/mol
LogP2.87
Rot. Bonds5

About 3-(2-methylpropyl)-1-(3-methylsulfonyl-2-nitrophenyl)pyrrolidine

3-(2-methylpropyl)-1-(3-methylsulfonyl-2-nitrophenyl)pyrrolidine (PubChem CID 133414248) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 3-(2-methylpropyl)-1-(3-methylsulfonyl-2-nitrophenyl)pyrrolidine.

Molecular Properties

Compound Name3-(2-methylpropyl)-1-(3-methylsulfonyl-2-nitrophenyl)pyrrolidine
PubChem CID133414248
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name3-(2-methylpropyl)-1-(3-methylsulfonyl-2-nitrophenyl)pyrrolidine
SMILESCC(C)CC1CCN(c2cccc(S(C)(=O)=O)c2[N+](=O)[O-])C1
InChIInChI=1S/C15H22N2O4S/c1-11(2)9-12-7-8-16(10-12)13-5-4-6-14(22(3,20)21)15(13)17(18)19/h4-6,11-12H,7-10H2,1-3H3
InChIKeyQKIISYSTWZLKIP-UHFFFAOYSA-N
XLogP2.87
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-ol
CID 114680963
4-(ethoxymethyl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133413985
2,6-dimethyl-4-[[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methyl]morpholine
CID 133432569
3-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]propanamide
CID 133432579
4-[(4-methoxyphenyl)methyl]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133393881
4-(2-methylpropyl)-1-(2-methylsulfonylphenyl)piperidine
CID 133363037
3-imidazol-1-yl-4-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133414420
1-(3-methylsulfonyl-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133414224
1-(2,2-difluoroethyl)-4-(3-methylsulfonyl-2-nitrophenyl)piperazine
CID 133393836
3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133415864
2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]-1,3-thiazole
CID 133393877
2-(furan-2-yl)-4-(3-methylsulfonyl-2-nitrophenyl)morpholine
CID 133414362

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-1-(3-methylsulfonyl-2-nitrophenyl)pyrrolidine?
The IUPAC name of 3-(2-methylpropyl)-1-(3-methylsulfonyl-2-nitrophenyl)pyrrolidine (CID 133414248) is 3-(2-methylpropyl)-1-(3-methylsulfonyl-2-nitrophenyl)pyrrolidine.
What is the SMILES notation for 3-(2-methylpropyl)-1-(3-methylsulfonyl-2-nitrophenyl)pyrrolidine?
The canonical SMILES for 3-(2-methylpropyl)-1-(3-methylsulfonyl-2-nitrophenyl)pyrrolidine is CC(C)CC1CCN(c2cccc(S(C)(=O)=O)c2[N+](=O)[O-])C1.
What is the InChIKey of 3-(2-methylpropyl)-1-(3-methylsulfonyl-2-nitrophenyl)pyrrolidine?
The InChIKey is QKIISYSTWZLKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-11(2)9-12-7-8-16(10-12)13-5-4-6-14(22(3,20)21)15(13)17(18)19/h4-6,11-12H,7-10H2,1-3H3.
What are the key properties of 3-(2-methylpropyl)-1-(3-methylsulfonyl-2-nitrophenyl)pyrrolidine?
3-(2-methylpropyl)-1-(3-methylsulfonyl-2-nitrophenyl)pyrrolidine has a molecular weight of 326.42 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-1-(3-methylsulfonyl-2-nitrophenyl)pyrrolidine is sourced from PubChem (CID 133414248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).