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

C11H19NO3 — CID 112617292

IUPACmethyl 2-[(2,4-dimethylcyclohexyl)amino]-2-oxoacetate
SMILESCOC(=O)C(=O)NC1CCC(C)CC1C
InChIInChI=1S/C11H19NO3/c1-7-4-5-9(8(2)6-7)12-10(13)11(14)15-3/h7-9H,4-6H2,1-3H3,(H,12,13)
InChIKeyTUHAEEAOWTWTBA-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.10
Rot. Bonds1

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

methyl 2-[(2,4-dimethylcyclohexyl)amino]-2-oxoacetate (PubChem CID 112617292) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is methyl 2-[(2,4-dimethylcyclohexyl)amino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[(2,4-dimethylcyclohexyl)amino]-2-oxoacetate
PubChem CID112617292
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Namemethyl 2-[(2,4-dimethylcyclohexyl)amino]-2-oxoacetate
SMILESCOC(=O)C(=O)NC1CCC(C)CC1C
InChIInChI=1S/C11H19NO3/c1-7-4-5-9(8(2)6-7)12-10(13)11(14)15-3/h7-9H,4-6H2,1-3H3,(H,12,13)
InChIKeyTUHAEEAOWTWTBA-UHFFFAOYSA-N
XLogP1.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dimethylcyclohexyl)-3-ethylurea
CID 115626414
(2R)-2-amino-N-(2,4-dimethylcyclohexyl)pentanamide
CID 103796818
(2S)-2-amino-N-(2,4-dimethylcyclohexyl)pentanamide
CID 107569791
3-(2,4-dimethylcyclohexyl)-1,1-diethylurea
CID 115625378
4-[(2,4-dimethylcyclohexyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63997990
(2S)-2-amino-N-(2,4-dimethylcyclohexyl)-3-methylbutanamide
CID 63999963
4-amino-N-(2,4-dimethylcyclohexyl)butanamide
CID 63997351
2-cyano-N-(2,4-dimethylcyclohexyl)propanamide
CID 63997154
1-amino-N-(2,4-dimethylcyclohexyl)cyclobutane-1-carboxamide
CID 81169428
3-chloro-N-(2,4-dimethylcyclohexyl)-2,2-dimethylpropanamide
CID 63995507
2-(1,4-diazepan-1-yl)-N-(2,4-dimethylcyclohexyl)-2-oxoacetamide
CID 63999596
(2S)-N-(2,4-dimethylcyclohexyl)pyrrolidine-2-carboxamide
CID 63997751

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,4-dimethylcyclohexyl)amino]-2-oxoacetate?
The IUPAC name of methyl 2-[(2,4-dimethylcyclohexyl)amino]-2-oxoacetate (CID 112617292) is methyl 2-[(2,4-dimethylcyclohexyl)amino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[(2,4-dimethylcyclohexyl)amino]-2-oxoacetate?
The canonical SMILES for methyl 2-[(2,4-dimethylcyclohexyl)amino]-2-oxoacetate is COC(=O)C(=O)NC1CCC(C)CC1C.
What is the InChIKey of methyl 2-[(2,4-dimethylcyclohexyl)amino]-2-oxoacetate?
The InChIKey is TUHAEEAOWTWTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-7-4-5-9(8(2)6-7)12-10(13)11(14)15-3/h7-9H,4-6H2,1-3H3,(H,12,13).
What are the key properties of methyl 2-[(2,4-dimethylcyclohexyl)amino]-2-oxoacetate?
methyl 2-[(2,4-dimethylcyclohexyl)amino]-2-oxoacetate has a molecular weight of 213.28 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,4-dimethylcyclohexyl)amino]-2-oxoacetate is sourced from PubChem (CID 112617292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).