(4,5-dimethoxy-2-nitrocyclohexyl)methyl 2,6-dimethylpiperidine-1-carboxylate

C17H30N2O6 — CID 140530378

IUPAC(4,5-dimethoxy-2-nitrocyclohexyl)methyl 2,6-dimethylpiperidine-1-carboxylate
SMILESCOC1CC(COC(=O)N2C(C)CCCC2C)C([N+](=O)[O-])CC1OC
InChIInChI=1S/C17H30N2O6/c1-11-6-5-7-12(2)18(11)17(20)25-10-13-8-15(23-3)16(24-4)9-14(13)19(21)22/h11-16H,5-10H2,1-4H3
InChIKeyHRQALRBLIYEJQW-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.47
Rot. Bonds5

About (4,5-dimethoxy-2-nitrocyclohexyl)methyl 2,6-dimethylpiperidine-1-carboxylate

(4,5-dimethoxy-2-nitrocyclohexyl)methyl 2,6-dimethylpiperidine-1-carboxylate (PubChem CID 140530378) has the molecular formula C17H30N2O6 and a molecular weight of 358.44 g/mol. Its IUPAC name is (4,5-dimethoxy-2-nitrocyclohexyl)methyl 2,6-dimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Name(4,5-dimethoxy-2-nitrocyclohexyl)methyl 2,6-dimethylpiperidine-1-carboxylate
PubChem CID140530378
Molecular FormulaC17H30N2O6
Molecular Weight358.44 g/mol
Exact Mass358.21
IUPAC Name(4,5-dimethoxy-2-nitrocyclohexyl)methyl 2,6-dimethylpiperidine-1-carboxylate
SMILESCOC1CC(COC(=O)N2C(C)CCCC2C)C([N+](=O)[O-])CC1OC
InChIInChI=1S/C17H30N2O6/c1-11-6-5-7-12(2)18(11)17(20)25-10-13-8-15(23-3)16(24-4)9-14(13)19(21)22/h11-16H,5-10H2,1-4H3
InChIKeyHRQALRBLIYEJQW-UHFFFAOYSA-N
XLogP2.47
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.47
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

2-methoxyethyl 2,6-dimethylpiperidine-1-carboxylate
CID 142740059
(2S)-2-methyl-1-[(2-nitrocyclopropyl)methyl]pyrrolidine
CID 122686192
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
3-methylbutan-2-yl (2S,6R)-2,6-dimethylpiperidine-1-carboxylate;propane
CID 161221697
tert-butyl (6R)-2,6-dimethylpiperidine-1-carboxylate
CID 144878026
[(1R,2R,4S)-4-carbamoyl-2-methoxycyclopentyl] nitrate
CID 67399133
(2-amino-3,4,5-trimethoxyphenyl)methyl 2,6-dimethylpiperidine-1-carboxylate
CID 89234746
methyl 2-[(2,6-dimethylpiperidine-1-carbonyl)amino]acetate
CID 127581766
(5-amino-2,4-dimethylcyclohexyl)-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone
CID 102706941
(1R,3S,4R)-3-methoxy-4-nitrooxycyclopentane-1-carboxylic acid
CID 46220104
2-amino-1-(2,6-dimethylpiperidin-1-yl)-5-methoxypentan-1-one
CID 81081732
methyl (2S,6S)-2-methyl-6-(2-oxopropyl)piperidine-1-carboxylate
CID 134856290

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-nitrocyclohexyl)methyl 2,6-dimethylpiperidine-1-carboxylate?
The IUPAC name of (4,5-dimethoxy-2-nitrocyclohexyl)methyl 2,6-dimethylpiperidine-1-carboxylate (CID 140530378) is (4,5-dimethoxy-2-nitrocyclohexyl)methyl 2,6-dimethylpiperidine-1-carboxylate.
What is the SMILES notation for (4,5-dimethoxy-2-nitrocyclohexyl)methyl 2,6-dimethylpiperidine-1-carboxylate?
The canonical SMILES for (4,5-dimethoxy-2-nitrocyclohexyl)methyl 2,6-dimethylpiperidine-1-carboxylate is COC1CC(COC(=O)N2C(C)CCCC2C)C([N+](=O)[O-])CC1OC.
What is the InChIKey of (4,5-dimethoxy-2-nitrocyclohexyl)methyl 2,6-dimethylpiperidine-1-carboxylate?
The InChIKey is HRQALRBLIYEJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O6/c1-11-6-5-7-12(2)18(11)17(20)25-10-13-8-15(23-3)16(24-4)9-14(13)19(21)22/h11-16H,5-10H2,1-4H3.
What are the key properties of (4,5-dimethoxy-2-nitrocyclohexyl)methyl 2,6-dimethylpiperidine-1-carboxylate?
(4,5-dimethoxy-2-nitrocyclohexyl)methyl 2,6-dimethylpiperidine-1-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-nitrocyclohexyl)methyl 2,6-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 140530378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).