[(4-methylcyclohexyl)amino] 2,2-dimethylpropanoate

C12H23NO2 — CID 87830167

IUPAC[(4-methylcyclohexyl)amino] 2,2-dimethylpropanoate
SMILESCC1CCC(NOC(=O)C(C)(C)C)CC1
InChIInChI=1S/C12H23NO2/c1-9-5-7-10(8-6-9)13-15-11(14)12(2,3)4/h9-10,13H,5-8H2,1-4H3
InChIKeyXPFZNJURZSAEIA-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.66
Rot. Bonds2

About [(4-methylcyclohexyl)amino] 2,2-dimethylpropanoate

[(4-methylcyclohexyl)amino] 2,2-dimethylpropanoate (PubChem CID 87830167) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is [(4-methylcyclohexyl)amino] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4-methylcyclohexyl)amino] 2,2-dimethylpropanoate
PubChem CID87830167
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name[(4-methylcyclohexyl)amino] 2,2-dimethylpropanoate
SMILESCC1CCC(NOC(=O)C(C)(C)C)CC1
InChIInChI=1S/C12H23NO2/c1-9-5-7-10(8-6-9)13-15-11(14)12(2,3)4/h9-10,13H,5-8H2,1-4H3
InChIKeyXPFZNJURZSAEIA-UHFFFAOYSA-N
XLogP2.66
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 ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4-methylcyclohexyl)amino] 2,2-dimethylpropanoate?
The IUPAC name of [(4-methylcyclohexyl)amino] 2,2-dimethylpropanoate (CID 87830167) is [(4-methylcyclohexyl)amino] 2,2-dimethylpropanoate.
What is the SMILES notation for [(4-methylcyclohexyl)amino] 2,2-dimethylpropanoate?
The canonical SMILES for [(4-methylcyclohexyl)amino] 2,2-dimethylpropanoate is CC1CCC(NOC(=O)C(C)(C)C)CC1.
What is the InChIKey of [(4-methylcyclohexyl)amino] 2,2-dimethylpropanoate?
The InChIKey is XPFZNJURZSAEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-9-5-7-10(8-6-9)13-15-11(14)12(2,3)4/h9-10,13H,5-8H2,1-4H3.
What are the key properties of [(4-methylcyclohexyl)amino] 2,2-dimethylpropanoate?
[(4-methylcyclohexyl)amino] 2,2-dimethylpropanoate has a molecular weight of 213.32 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methylcyclohexyl)amino] 2,2-dimethylpropanoate is sourced from PubChem (CID 87830167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).