(4-nitrophenyl) (3R)-3-methylpiperidine-1-sulfonate

C12H16N2O5S — CID 7784113

IUPAC(4-nitrophenyl) (3R)-3-methylpiperidine-1-sulfonate
SMILESC[C@@H]1CCCN(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C12H16N2O5S/c1-10-3-2-8-13(9-10)20(17,18)19-12-6-4-11(5-7-12)14(15)16/h4-7,10H,2-3,8-9H2,1H3/t10-/m1/s1
InChIKeyBDZUOUBAFKZMKB-SNVBAGLBSA-N
MW300.34 g/mol
LogP1.95
Rot. Bonds4

About (4-nitrophenyl) (3R)-3-methylpiperidine-1-sulfonate

(4-nitrophenyl) (3R)-3-methylpiperidine-1-sulfonate (PubChem CID 7784113) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is (4-nitrophenyl) (3R)-3-methylpiperidine-1-sulfonate.

Molecular Properties

Compound Name(4-nitrophenyl) (3R)-3-methylpiperidine-1-sulfonate
PubChem CID7784113
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name(4-nitrophenyl) (3R)-3-methylpiperidine-1-sulfonate
SMILESC[C@@H]1CCCN(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C12H16N2O5S/c1-10-3-2-8-13(9-10)20(17,18)19-12-6-4-11(5-7-12)14(15)16/h4-7,10H,2-3,8-9H2,1H3/t10-/m1/s1
InChIKeyBDZUOUBAFKZMKB-SNVBAGLBSA-N
XLogP1.95
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.95
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

(3R)-3-methyl-1-(4-nitrophenyl)piperidine
CID 7212381
[2-(3-methylpiperidin-1-yl)sulfonyl-5-nitrophenyl]hydrazine
CID 43142204
[(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone
CID 40543994
1-[2-(chloromethyl)-4-nitrophenyl]-3-methylpiperidine
CID 43122181
(3S)-3-methyl-1-[(2S)-1-(4-nitrophenyl)sulfonylpropan-2-yl]piperidine
CID 7376357
2-(3-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile
CID 84756807
3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 3325668
(3S)-1-[4-(4-fluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 9213335
(3S)-1-(4-nitrophenyl)sulfonylpiperidin-3-ol
CID 93033901
1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine
CID 2842403
1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine
CID 82840446
1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylazepane
CID 3184670

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (3R)-3-methylpiperidine-1-sulfonate?
The IUPAC name of (4-nitrophenyl) (3R)-3-methylpiperidine-1-sulfonate (CID 7784113) is (4-nitrophenyl) (3R)-3-methylpiperidine-1-sulfonate.
What is the SMILES notation for (4-nitrophenyl) (3R)-3-methylpiperidine-1-sulfonate?
The canonical SMILES for (4-nitrophenyl) (3R)-3-methylpiperidine-1-sulfonate is C[C@@H]1CCCN(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (4-nitrophenyl) (3R)-3-methylpiperidine-1-sulfonate?
The InChIKey is BDZUOUBAFKZMKB-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-10-3-2-8-13(9-10)20(17,18)19-12-6-4-11(5-7-12)14(15)16/h4-7,10H,2-3,8-9H2,1H3/t10-/m1/s1.
What are the key properties of (4-nitrophenyl) (3R)-3-methylpiperidine-1-sulfonate?
(4-nitrophenyl) (3R)-3-methylpiperidine-1-sulfonate has a molecular weight of 300.34 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (3R)-3-methylpiperidine-1-sulfonate is sourced from PubChem (CID 7784113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).