[3,3,5,5-tetradeuterio-1-(2-methoxy-4-nitrophenyl)piperidin-4-yl] methanesulfonate

C13H18N2O6S — CID 156665043

IUPAC[3,3,5,5-tetradeuterio-1-(2-methoxy-4-nitrophenyl)piperidin-4-yl] methanesulfonate
SMILES[2H]C1([2H])CN(c2ccc([N+](=O)[O-])cc2OC)CC([2H])([2H])C1OS(C)(=O)=O
InChIInChI=1S/C13H18N2O6S/c1-20-13-9-10(15(16)17)3-4-12(13)14-7-5-11(6-8-14)21-22(2,18)19/h3-4,9,11H,5-8H2,1-2H3/i5D2,6D2
InChIKeyWQJRQEFDGWNSQK-NZLXMSDQSA-N
MW334.39 g/mol
LogP1.55
Rot. Bonds5

About [3,3,5,5-tetradeuterio-1-(2-methoxy-4-nitrophenyl)piperidin-4-yl] methanesulfonate

[3,3,5,5-tetradeuterio-1-(2-methoxy-4-nitrophenyl)piperidin-4-yl] methanesulfonate (PubChem CID 156665043) has the molecular formula C13H18N2O6S and a molecular weight of 334.39 g/mol. Its IUPAC name is [3,3,5,5-tetradeuterio-1-(2-methoxy-4-nitrophenyl)piperidin-4-yl] methanesulfonate.

Molecular Properties

Compound Name[3,3,5,5-tetradeuterio-1-(2-methoxy-4-nitrophenyl)piperidin-4-yl] methanesulfonate
PubChem CID156665043
Molecular FormulaC13H18N2O6S
Molecular Weight334.39 g/mol
Exact Mass334.11
IUPAC Name[3,3,5,5-tetradeuterio-1-(2-methoxy-4-nitrophenyl)piperidin-4-yl] methanesulfonate
SMILES[2H]C1([2H])CN(c2ccc([N+](=O)[O-])cc2OC)CC([2H])([2H])C1OS(C)(=O)=O
InChIInChI=1S/C13H18N2O6S/c1-20-13-9-10(15(16)17)3-4-12(13)14-7-5-11(6-8-14)21-22(2,18)19/h3-4,9,11H,5-8H2,1-2H3/i5D2,6D2
InChIKeyWQJRQEFDGWNSQK-NZLXMSDQSA-N
XLogP1.55
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-1-(2-methoxy-4-nitrophenyl)pyrrolidine-3,4-diol
CID 58386081
(3S,5S)-1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine
CID 99966472
1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine
CID 91679307
1-bromo-2-methoxy-4-nitrobenzene;1-ethyl-4-(2-methoxy-4-nitrophenyl)piperazine
CID 158670108
N-[1-[2-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanesulfonamide
CID 133467929
2-(2-methoxy-4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 67060270
1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717383
(2,4-dinitrophenyl)-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]diazene
CID 59006096
1-(2-methoxyphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 1087313
3-[[1-(2-methoxy-4-nitrophenyl)piperidin-4-yl]amino]-2,4-dimethylpentan-2-ol
CID 129181102
methyl 1-(2-methoxy-4-nitrophenyl)azetidine-2-carboxylate
CID 112581424
N-(2-methoxy-4-nitrophenyl)-4-nitrobenzenesulfonamide
CID 3300221

Frequently Asked Questions

What is the IUPAC name of [3,3,5,5-tetradeuterio-1-(2-methoxy-4-nitrophenyl)piperidin-4-yl] methanesulfonate?
The IUPAC name of [3,3,5,5-tetradeuterio-1-(2-methoxy-4-nitrophenyl)piperidin-4-yl] methanesulfonate (CID 156665043) is [3,3,5,5-tetradeuterio-1-(2-methoxy-4-nitrophenyl)piperidin-4-yl] methanesulfonate.
What is the SMILES notation for [3,3,5,5-tetradeuterio-1-(2-methoxy-4-nitrophenyl)piperidin-4-yl] methanesulfonate?
The canonical SMILES for [3,3,5,5-tetradeuterio-1-(2-methoxy-4-nitrophenyl)piperidin-4-yl] methanesulfonate is [2H]C1([2H])CN(c2ccc([N+](=O)[O-])cc2OC)CC([2H])([2H])C1OS(C)(=O)=O.
What is the InChIKey of [3,3,5,5-tetradeuterio-1-(2-methoxy-4-nitrophenyl)piperidin-4-yl] methanesulfonate?
The InChIKey is WQJRQEFDGWNSQK-NZLXMSDQSA-N. The full InChI is InChI=1S/C13H18N2O6S/c1-20-13-9-10(15(16)17)3-4-12(13)14-7-5-11(6-8-14)21-22(2,18)19/h3-4,9,11H,5-8H2,1-2H3/i5D2,6D2.
What are the key properties of [3,3,5,5-tetradeuterio-1-(2-methoxy-4-nitrophenyl)piperidin-4-yl] methanesulfonate?
[3,3,5,5-tetradeuterio-1-(2-methoxy-4-nitrophenyl)piperidin-4-yl] methanesulfonate has a molecular weight of 334.39 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,5,5-tetradeuterio-1-(2-methoxy-4-nitrophenyl)piperidin-4-yl] methanesulfonate is sourced from PubChem (CID 156665043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).