methyl 2-[(4,4-dimethylcyclohexyl)-methylamino]-2-oxoacetate

C12H21NO3 — CID 112617451

IUPACmethyl 2-[(4,4-dimethylcyclohexyl)-methylamino]-2-oxoacetate
SMILESCOC(=O)C(=O)N(C)C1CCC(C)(C)CC1
InChIInChI=1S/C12H21NO3/c1-12(2)7-5-9(6-8-12)13(3)10(14)11(15)16-4/h9H,5-8H2,1-4H3
InChIKeyBYLRVTRULJSOGJ-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.59
Rot. Bonds1

About methyl 2-[(4,4-dimethylcyclohexyl)-methylamino]-2-oxoacetate

methyl 2-[(4,4-dimethylcyclohexyl)-methylamino]-2-oxoacetate (PubChem CID 112617451) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is methyl 2-[(4,4-dimethylcyclohexyl)-methylamino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[(4,4-dimethylcyclohexyl)-methylamino]-2-oxoacetate
PubChem CID112617451
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namemethyl 2-[(4,4-dimethylcyclohexyl)-methylamino]-2-oxoacetate
SMILESCOC(=O)C(=O)N(C)C1CCC(C)(C)CC1
InChIInChI=1S/C12H21NO3/c1-12(2)7-5-9(6-8-12)13(3)10(14)11(15)16-4/h9H,5-8H2,1-4H3
InChIKeyBYLRVTRULJSOGJ-UHFFFAOYSA-N
XLogP1.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl 2-[(4,4-dimethylcyclohexyl)-methylamino]-2-oxoacetate 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

methyl 2-[cyclopropyl(methyl)amino]-2-oxoacetate
CID 112616726
methyl 2-[methyl(thiolan-3-yl)amino]-2-oxoacetate
CID 112616550
1-(4,4-dimethylcyclohexyl)-1-methyl-3-propan-2-ylurea
CID 115686583
2-(azetidin-3-ylidene)-N-(4,4-dimethylcyclohexyl)-N-methylpropanamide
CID 116678457
methyl 1-[cyclopentyl(methyl)carbamoyl]cyclobutane-1-carboxylate
CID 115184272
(2S)-2-amino-N-(4,4-dimethylcyclohexyl)-N-methylpropanamide;hydrochloride
CID 119328237
N-(4-hydroxy-4-methylcyclohexyl)-N-methylacetamide
CID 167220472
(2R)-2-amino-N-(4,4-dimethylcyclohexyl)-N,3,3-trimethylbutanamide
CID 113353538
N-(4,4-dimethylcyclohexyl)-N,3-dimethylpyrrolidine-2-carboxamide
CID 102779740
N-cyclopropyl-2-methoxy-N-methylpropanamide
CID 115593382
3-amino-N-(4,4-dimethylcyclohexyl)-N-methylcyclopentane-1-carboxamide;hydrochloride
CID 119791924
N-(4,4-dimethylcyclohexyl)-N-methyloxolane-2-carboxamide;ethane
CID 171632983

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4,4-dimethylcyclohexyl)-methylamino]-2-oxoacetate?
The IUPAC name of methyl 2-[(4,4-dimethylcyclohexyl)-methylamino]-2-oxoacetate (CID 112617451) is methyl 2-[(4,4-dimethylcyclohexyl)-methylamino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[(4,4-dimethylcyclohexyl)-methylamino]-2-oxoacetate?
The canonical SMILES for methyl 2-[(4,4-dimethylcyclohexyl)-methylamino]-2-oxoacetate is COC(=O)C(=O)N(C)C1CCC(C)(C)CC1.
What is the InChIKey of methyl 2-[(4,4-dimethylcyclohexyl)-methylamino]-2-oxoacetate?
The InChIKey is BYLRVTRULJSOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-12(2)7-5-9(6-8-12)13(3)10(14)11(15)16-4/h9H,5-8H2,1-4H3.
What are the key properties of methyl 2-[(4,4-dimethylcyclohexyl)-methylamino]-2-oxoacetate?
methyl 2-[(4,4-dimethylcyclohexyl)-methylamino]-2-oxoacetate has a molecular weight of 227.30 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4,4-dimethylcyclohexyl)-methylamino]-2-oxoacetate is sourced from PubChem (CID 112617451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).