trans-methyl (1R,2R)-2-amino-2-methylcyclohexane-1-carboxylate

C9H17NO2 — CID 96839903

IUPACtrans-methyl (1R,2R)-2-amino-2-methylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCCC[C@@]1(C)N
InChIInChI=1S/C9H17NO2/c1-9(10)6-4-3-5-7(9)8(11)12-2/h7H,3-6,10H2,1-2H3/t7-,9+/m0/s1
InChIKeyZDEKKLLOCHUNDD-IONNQARKSA-N
MW171.24 g/mol
LogP1.07
Rot. Bonds1

About trans-methyl (1R,2R)-2-amino-2-methylcyclohexane-1-carboxylate

trans-methyl (1R,2R)-2-amino-2-methylcyclohexane-1-carboxylate (PubChem CID 96839903) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-amino-2-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-amino-2-methylcyclohexane-1-carboxylate
PubChem CID96839903
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nametrans-methyl (1R,2R)-2-amino-2-methylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCCC[C@@]1(C)N
InChIInChI=1S/C9H17NO2/c1-9(10)6-4-3-5-7(9)8(11)12-2/h7H,3-6,10H2,1-2H3/t7-,9+/m0/s1
InChIKeyZDEKKLLOCHUNDD-IONNQARKSA-N
XLogP1.07
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-methyl (1S,3R)-3-amino-2,2,3-trimethylcyclopentane-1-carboxylate
CID 10986985
methyl 4-amino-4-methylcyclodecane-1-carboxylate
CID 155033061
methyl (1R)-2,2-dimethoxycyclobutane-1-carboxylate
CID 124705910
dimethyl 1-(chloromethyl)cyclohexane-1,2-dicarboxylate
CID 13029056
methyl 3-methoxy-2,2,3-trimethylcyclopentane-1-carboxylate
CID 58476988
methyl 8-hydroxyspiro[2.5]octane-2-carboxylate
CID 105441117
1-O-tert-butyl 2-O-methyl 1-hydroxycyclohexane-1,2-dicarboxylate
CID 141117000
carbonic acid;1,2-dimethylcyclohexan-1-amine
CID 173050882
methyl spiro[2.6]nonane-2-carboxylate
CID 144510342
cis-dimethyl (1S,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
CID 6542164
carbamic acid;1,2-dimethylcyclohexan-1-amine
CID 175425918
trans-methyl (1R,2R)-2-methyl-2-[[(2S)-2-methylpentyl]amino]cyclohexane-1-carboxylate
CID 124743350

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-amino-2-methylcyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-amino-2-methylcyclohexane-1-carboxylate (CID 96839903) is trans-methyl (1R,2R)-2-amino-2-methylcyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-amino-2-methylcyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-amino-2-methylcyclohexane-1-carboxylate is COC(=O)[C@@H]1CCCC[C@@]1(C)N.
What is the InChIKey of trans-methyl (1R,2R)-2-amino-2-methylcyclohexane-1-carboxylate?
The InChIKey is ZDEKKLLOCHUNDD-IONNQARKSA-N. The full InChI is InChI=1S/C9H17NO2/c1-9(10)6-4-3-5-7(9)8(11)12-2/h7H,3-6,10H2,1-2H3/t7-,9+/m0/s1.
What are the key properties of trans-methyl (1R,2R)-2-amino-2-methylcyclohexane-1-carboxylate?
trans-methyl (1R,2R)-2-amino-2-methylcyclohexane-1-carboxylate has a molecular weight of 171.24 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-2-amino-2-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 96839903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).