methyl 2,4,4-trimethyl-1-(methylamino)cyclohexane-1-carboxylate

C12H23NO2 — CID 81320916

IUPACmethyl 2,4,4-trimethyl-1-(methylamino)cyclohexane-1-carboxylate
SMILESCNC1(C(=O)OC)CCC(C)(C)CC1C
InChIInChI=1S/C12H23NO2/c1-9-8-11(2,3)6-7-12(9,13-4)10(14)15-5/h9,13H,6-8H2,1-5H3
InChIKeyXOSXILCJCBXYIS-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.96
Rot. Bonds2

About methyl 2,4,4-trimethyl-1-(methylamino)cyclohexane-1-carboxylate

methyl 2,4,4-trimethyl-1-(methylamino)cyclohexane-1-carboxylate (PubChem CID 81320916) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is methyl 2,4,4-trimethyl-1-(methylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,4,4-trimethyl-1-(methylamino)cyclohexane-1-carboxylate
PubChem CID81320916
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Namemethyl 2,4,4-trimethyl-1-(methylamino)cyclohexane-1-carboxylate
SMILESCNC1(C(=O)OC)CCC(C)(C)CC1C
InChIInChI=1S/C12H23NO2/c1-9-8-11(2,3)6-7-12(9,13-4)10(14)15-5/h9,13H,6-8H2,1-5H3
InChIKeyXOSXILCJCBXYIS-UHFFFAOYSA-N
XLogP1.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2,4,4-trimethyl-1-(propylamino)cyclohexane-1-carboxylate
CID 81320996
2-methyl-1-(methylamino)cyclopropane-1-carboxylic acid
CID 4627778
2,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 81320527
methyl 2,4,4-trimethyl-1-(prop-2-enylamino)cyclopentane-1-carboxylate
CID 106663394
1-(cyclopentylamino)-2,4,4-trimethylcyclohexane-1-carboxylic acid
CID 81321246
methyl 1-[2-(dimethylamino)ethylamino]-2,4,4-trimethylcyclopentane-1-carboxylate
CID 106663369
1-(4-methoxyanilino)-2,4,4-trimethylcyclohexane-1-carboxamide
CID 81302786
trans-methyl (1S,2R)-2-(2-hydroxyethyl)-1-(methylamino)cyclopropane-1-carboxylate
CID 134969938
2,4,4-trimethyl-1-(2-methylpropylamino)cyclohexane-1-carboxamide
CID 81320441
dimethyl 2-methylcyclobutane-1,1-dicarboxylate
CID 574749
1-(aminomethyl)-N,2,4,4-tetramethylcyclohexan-1-amine
CID 81321065
methyl 3,3,5-trimethyl-1-(methylamino)cyclohexane-1-carboxylate
CID 60787418

Frequently Asked Questions

What is the IUPAC name of methyl 2,4,4-trimethyl-1-(methylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 2,4,4-trimethyl-1-(methylamino)cyclohexane-1-carboxylate (CID 81320916) is methyl 2,4,4-trimethyl-1-(methylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2,4,4-trimethyl-1-(methylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2,4,4-trimethyl-1-(methylamino)cyclohexane-1-carboxylate is CNC1(C(=O)OC)CCC(C)(C)CC1C.
What is the InChIKey of methyl 2,4,4-trimethyl-1-(methylamino)cyclohexane-1-carboxylate?
The InChIKey is XOSXILCJCBXYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-9-8-11(2,3)6-7-12(9,13-4)10(14)15-5/h9,13H,6-8H2,1-5H3.
What are the key properties of methyl 2,4,4-trimethyl-1-(methylamino)cyclohexane-1-carboxylate?
methyl 2,4,4-trimethyl-1-(methylamino)cyclohexane-1-carboxylate has a molecular weight of 213.32 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4,4-trimethyl-1-(methylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 81320916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).