3-(2-methylpropoxy)-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine

C15H22N2O5S — CID 133412591

IUPAC3-(2-methylpropoxy)-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine
SMILESCC(C)COC1CCN(c2ccc([N+](=O)[O-])c(S(C)(=O)=O)c2)C1
InChIInChI=1S/C15H22N2O5S/c1-11(2)10-22-13-6-7-16(9-13)12-4-5-14(17(18)19)15(8-12)23(3,20)21/h4-5,8,11,13H,6-7,9-10H2,1-3H3
InChIKeyWLHJDVVPNMAIBG-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.25
Rot. Bonds6

About 3-(2-methylpropoxy)-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine

3-(2-methylpropoxy)-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine (PubChem CID 133412591) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-(2-methylpropoxy)-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine.

Molecular Properties

Compound Name3-(2-methylpropoxy)-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine
PubChem CID133412591
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name3-(2-methylpropoxy)-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine
SMILESCC(C)COC1CCN(c2ccc([N+](=O)[O-])c(S(C)(=O)=O)c2)C1
InChIInChI=1S/C15H22N2O5S/c1-11(2)10-22-13-6-7-16(9-13)12-4-5-14(17(18)19)15(8-12)23(3,20)21/h4-5,8,11,13H,6-7,9-10H2,1-3H3
InChIKeyWLHJDVVPNMAIBG-UHFFFAOYSA-N
XLogP2.25
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.25
H-Bond Donors ≤ 50
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'}

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Related Compounds

9-methyl-3-(3-methylsulfonyl-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
CID 133402711
[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]methanol
CID 133401297
1-(3-methylsulfonyl-4-nitrophenyl)-4-propyl-1,4-diazepane
CID 133401780
2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(3-methylsulfonyl-4-nitrophenyl)morpholine
CID 133401501
1-(3,5-dichloro-2-pyridinyl)-4-(3-methylsulfonyl-4-nitrophenyl)piperazine
CID 133400573
5-(3-ethoxypiperidin-1-yl)-2-nitrobenzonitrile
CID 115349374
3-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]oxypropan-1-amine
CID 79736549
4,5-dimethyl-2-[4-(3-methylsulfonyl-4-nitrophenyl)piperazin-1-yl]-1,3-thiazole
CID 133391314
1-[1-(3-ethoxy-4-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 115966605
1-(3-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 22320998
8-bromo-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133402072
5-chloro-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133402192

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropoxy)-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine?
The IUPAC name of 3-(2-methylpropoxy)-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine (CID 133412591) is 3-(2-methylpropoxy)-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine.
What is the SMILES notation for 3-(2-methylpropoxy)-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine?
The canonical SMILES for 3-(2-methylpropoxy)-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine is CC(C)COC1CCN(c2ccc([N+](=O)[O-])c(S(C)(=O)=O)c2)C1.
What is the InChIKey of 3-(2-methylpropoxy)-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine?
The InChIKey is WLHJDVVPNMAIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-11(2)10-22-13-6-7-16(9-13)12-4-5-14(17(18)19)15(8-12)23(3,20)21/h4-5,8,11,13H,6-7,9-10H2,1-3H3.
What are the key properties of 3-(2-methylpropoxy)-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine?
3-(2-methylpropoxy)-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine has a molecular weight of 342.42 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropoxy)-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine is sourced from PubChem (CID 133412591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).