(4-methylcyclohexyl) 4-amino-2-methylbutanoate

C12H23NO2 — CID 80539770

IUPAC(4-methylcyclohexyl) 4-amino-2-methylbutanoate
SMILESCC1CCC(OC(=O)C(C)CCN)CC1
InChIInChI=1S/C12H23NO2/c1-9-3-5-11(6-4-9)15-12(14)10(2)7-8-13/h9-11H,3-8,13H2,1-2H3
InChIKeyLMJCFTGOFSRFIQ-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.09
Rot. Bonds4

About (4-methylcyclohexyl) 4-amino-2-methylbutanoate

(4-methylcyclohexyl) 4-amino-2-methylbutanoate (PubChem CID 80539770) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is (4-methylcyclohexyl) 4-amino-2-methylbutanoate.

Molecular Properties

Compound Name(4-methylcyclohexyl) 4-amino-2-methylbutanoate
PubChem CID80539770
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name(4-methylcyclohexyl) 4-amino-2-methylbutanoate
SMILESCC1CCC(OC(=O)C(C)CCN)CC1
InChIInChI=1S/C12H23NO2/c1-9-3-5-11(6-4-9)15-12(14)10(2)7-8-13/h9-11H,3-8,13H2,1-2H3
InChIKeyLMJCFTGOFSRFIQ-UHFFFAOYSA-N
XLogP2.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl) 4-amino-2-methylbutanoate?
The IUPAC name of (4-methylcyclohexyl) 4-amino-2-methylbutanoate (CID 80539770) is (4-methylcyclohexyl) 4-amino-2-methylbutanoate.
What is the SMILES notation for (4-methylcyclohexyl) 4-amino-2-methylbutanoate?
The canonical SMILES for (4-methylcyclohexyl) 4-amino-2-methylbutanoate is CC1CCC(OC(=O)C(C)CCN)CC1.
What is the InChIKey of (4-methylcyclohexyl) 4-amino-2-methylbutanoate?
The InChIKey is LMJCFTGOFSRFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-9-3-5-11(6-4-9)15-12(14)10(2)7-8-13/h9-11H,3-8,13H2,1-2H3.
What are the key properties of (4-methylcyclohexyl) 4-amino-2-methylbutanoate?
(4-methylcyclohexyl) 4-amino-2-methylbutanoate has a molecular weight of 213.32 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl) 4-amino-2-methylbutanoate is sourced from PubChem (CID 80539770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).