trans-methyl (1R,2R)-2-methyl-2-[[(2S)-2-methylpentyl]amino]cyclohexane-1-carboxylate

C15H29NO2 — CID 124743350

IUPACtrans-methyl (1R,2R)-2-methyl-2-[[(2S)-2-methylpentyl]amino]cyclohexane-1-carboxylate
SMILESCCC[C@H](C)CN[C@]1(C)CCCC[C@H]1C(=O)OC
InChIInChI=1S/C15H29NO2/c1-5-8-12(2)11-16-15(3)10-7-6-9-13(15)14(17)18-4/h12-13,16H,5-11H2,1-4H3/t12-,13-,15+/m0/s1
InChIKeyYSLHUAYHDOFJAK-KCQAQPDRSA-N
MW255.40 g/mol
LogP3.13
Rot. Bonds6

About trans-methyl (1R,2R)-2-methyl-2-[[(2S)-2-methylpentyl]amino]cyclohexane-1-carboxylate

trans-methyl (1R,2R)-2-methyl-2-[[(2S)-2-methylpentyl]amino]cyclohexane-1-carboxylate (PubChem CID 124743350) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-methyl-2-[[(2S)-2-methylpentyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-methyl-2-[[(2S)-2-methylpentyl]amino]cyclohexane-1-carboxylate
PubChem CID124743350
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Nametrans-methyl (1R,2R)-2-methyl-2-[[(2S)-2-methylpentyl]amino]cyclohexane-1-carboxylate
SMILESCCC[C@H](C)CN[C@]1(C)CCCC[C@H]1C(=O)OC
InChIInChI=1S/C15H29NO2/c1-5-8-12(2)11-16-15(3)10-7-6-9-13(15)14(17)18-4/h12-13,16H,5-11H2,1-4H3/t12-,13-,15+/m0/s1
InChIKeyYSLHUAYHDOFJAK-KCQAQPDRSA-N
XLogP3.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze trans-methyl (1R,2R)-2-methyl-2-[[(2S)-2-methylpentyl]amino]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-methyl (1S,2S)-2-methyl-2-[[(2S)-2-methylpentyl]amino]cyclohexane-1-carboxylate
CID 97261633
trans-methyl (1R,2R)-2-amino-2-methylcyclohexane-1-carboxylate
CID 96839903
1-(2-methylpentylamino)cyclobutane-1-carboxylic acid
CID 81167550
3-[(1,2-dimethylcyclohexyl)amino]-2-methylpropane-1-sulfonic acid
CID 139410617
2-(butanoylamino)-2-methylcyclohexane-1-carboxylic acid
CID 120545841
dimethyl 2-cyclopentyl-2-(2-methylpentyl)propanedioate
CID 103973134
dimethyl 1-(chloromethyl)cyclohexane-1,2-dicarboxylate
CID 13029056
2-[(2-butan-2-yloxyacetyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 120546535
ethyl 2-cyclopentylpropanoate
CID 10654733
methyl 2-(2-methylprop-2-enoyloxy)-2-propan-2-ylcyclohexane-1-carboxylate
CID 135226801
N-[2-(2-chloroethyl)pentyl]-2,2-dimethylcyclohexane-1-carboxamide
CID 106117575
2-methoxy-1-[4-(2-methylpentylamino)piperidin-1-yl]ethanone
CID 43747502

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-methyl-2-[[(2S)-2-methylpentyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-methyl-2-[[(2S)-2-methylpentyl]amino]cyclohexane-1-carboxylate (CID 124743350) is trans-methyl (1R,2R)-2-methyl-2-[[(2S)-2-methylpentyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-methyl-2-[[(2S)-2-methylpentyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-methyl-2-[[(2S)-2-methylpentyl]amino]cyclohexane-1-carboxylate is CCC[C@H](C)CN[C@]1(C)CCCC[C@H]1C(=O)OC.
What is the InChIKey of trans-methyl (1R,2R)-2-methyl-2-[[(2S)-2-methylpentyl]amino]cyclohexane-1-carboxylate?
The InChIKey is YSLHUAYHDOFJAK-KCQAQPDRSA-N. The full InChI is InChI=1S/C15H29NO2/c1-5-8-12(2)11-16-15(3)10-7-6-9-13(15)14(17)18-4/h12-13,16H,5-11H2,1-4H3/t12-,13-,15+/m0/s1.
What are the key properties of trans-methyl (1R,2R)-2-methyl-2-[[(2S)-2-methylpentyl]amino]cyclohexane-1-carboxylate?
trans-methyl (1R,2R)-2-methyl-2-[[(2S)-2-methylpentyl]amino]cyclohexane-1-carboxylate has a molecular weight of 255.40 g/mol, XLogP of 3.13, 6 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-methyl-2-[[(2S)-2-methylpentyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 124743350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).