[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]methanol

C12H16N2O5S — CID 133401297

IUPAC[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]methanol
SMILESCS(=O)(=O)c1cc(N2CCCC2CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5S/c1-20(18,19)12-7-9(4-5-11(12)14(16)17)13-6-2-3-10(13)8-15/h4-5,7,10,15H,2-3,6,8H2,1H3
InChIKeyATPUQWNOQRIGBS-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.96
Rot. Bonds4

About [1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]methanol

[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]methanol (PubChem CID 133401297) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is [1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]methanol
PubChem CID133401297
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]methanol
SMILESCS(=O)(=O)c1cc(N2CCCC2CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5S/c1-20(18,19)12-7-9(4-5-11(12)14(16)17)13-6-2-3-10(13)8-15/h4-5,7,10,15H,2-3,6,8H2,1H3
InChIKeyATPUQWNOQRIGBS-UHFFFAOYSA-N
XLogP0.96
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.96
H-Bond Donors ≤ 51
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

2-[(2-chlorophenyl)methyl]-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine
CID 133404891
[(2S)-1-(3-amino-4-nitrophenyl)pyrrolidin-2-yl]methanol
CID 69218686
1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613541
5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrobenzonitrile
CID 115349382
[1-(3-amino-4-nitrophenyl)azepan-2-yl]methanol
CID 106751882
[1-(3-ethoxy-4-nitrophenyl)azepan-2-yl]methanol
CID 116636995
1-methyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole
CID 133401264
[(2R)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidin-2-yl]methanol
CID 133441267
1,3,5-trimethyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole
CID 133401505
4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]benzenesulfonic acid
CID 91451326
[1-[4-(hydroxymethyl)-2-nitrophenyl]pyrrolidin-2-yl]methanol
CID 61411135
9-methyl-3-(3-methylsulfonyl-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
CID 133402711

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]methanol?
The IUPAC name of [1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]methanol (CID 133401297) is [1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]methanol?
The canonical SMILES for [1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]methanol is CS(=O)(=O)c1cc(N2CCCC2CO)ccc1[N+](=O)[O-].
What is the InChIKey of [1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]methanol?
The InChIKey is ATPUQWNOQRIGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-20(18,19)12-7-9(4-5-11(12)14(16)17)13-6-2-3-10(13)8-15/h4-5,7,10,15H,2-3,6,8H2,1H3.
What are the key properties of [1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]methanol?
[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]methanol has a molecular weight of 300.34 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]methanol is sourced from PubChem (CID 133401297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).