(3,3,5-trimethylcyclohexyl) 2-(aminomethyl)-4,4-dimethylpentanoate

C17H33NO2 — CID 107475315

IUPAC(3,3,5-trimethylcyclohexyl) 2-(aminomethyl)-4,4-dimethylpentanoate
SMILESCC1CC(OC(=O)C(CN)CC(C)(C)C)CC(C)(C)C1
InChIInChI=1S/C17H33NO2/c1-12-7-14(10-17(5,6)8-12)20-15(19)13(11-18)9-16(2,3)4/h12-14H,7-11,18H2,1-6H3
InChIKeyVCGDENBPLHAJJC-UHFFFAOYSA-N
MW283.46 g/mol
LogP3.76
Rot. Bonds4

About (3,3,5-trimethylcyclohexyl) 2-(aminomethyl)-4,4-dimethylpentanoate

(3,3,5-trimethylcyclohexyl) 2-(aminomethyl)-4,4-dimethylpentanoate (PubChem CID 107475315) has the molecular formula C17H33NO2 and a molecular weight of 283.46 g/mol. Its IUPAC name is (3,3,5-trimethylcyclohexyl) 2-(aminomethyl)-4,4-dimethylpentanoate.

Molecular Properties

Compound Name(3,3,5-trimethylcyclohexyl) 2-(aminomethyl)-4,4-dimethylpentanoate
PubChem CID107475315
Molecular FormulaC17H33NO2
Molecular Weight283.46 g/mol
Exact Mass283.25
IUPAC Name(3,3,5-trimethylcyclohexyl) 2-(aminomethyl)-4,4-dimethylpentanoate
SMILESCC1CC(OC(=O)C(CN)CC(C)(C)C)CC(C)(C)C1
InChIInChI=1S/C17H33NO2/c1-12-7-14(10-17(5,6)8-12)20-15(19)13(11-18)9-16(2,3)4/h12-14H,7-11,18H2,1-6H3
InChIKeyVCGDENBPLHAJJC-UHFFFAOYSA-N
XLogP3.76
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.46
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,3,5-trimethylcyclohexyl) (2R)-2-amino-3,3-dimethylbutanoate
CID 113353136
(3,3,5-trimethylcyclohexyl) (2S)-2-amino-3-hydroxypropanoate
CID 61303672
[(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-2-hydroxypropanoate
CID 76962172
(4S)-4-amino-5-oxo-5-(3,3,5-trimethylcyclohexyl)oxypentanoic acid
CID 67883901
(3,3,5-trimethylcyclohexyl) 4-aminobutanoate
CID 61304471
(3,3,5-trimethylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate
CID 79799049
(3S)-3-acetamido-4-oxo-4-(3,3,5-trimethylcyclohexyl)oxybutanoic acid
CID 22845141
3-acetamido-4-oxo-4-(3,3,5-trimethylcyclohexyl)oxybutanoic acid
CID 19742993
1-amino-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol
CID 2770887
3-methyl-2-(3,3,5-trimethylcyclohexyl)oxybutan-1-amine
CID 62457350
(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate
CID 71616044
(3,3,5-trimethylcyclohexyl) 2-(4-chlorophenoxy)propanoate
CID 3045118

Frequently Asked Questions

What is the IUPAC name of (3,3,5-trimethylcyclohexyl) 2-(aminomethyl)-4,4-dimethylpentanoate?
The IUPAC name of (3,3,5-trimethylcyclohexyl) 2-(aminomethyl)-4,4-dimethylpentanoate (CID 107475315) is (3,3,5-trimethylcyclohexyl) 2-(aminomethyl)-4,4-dimethylpentanoate.
What is the SMILES notation for (3,3,5-trimethylcyclohexyl) 2-(aminomethyl)-4,4-dimethylpentanoate?
The canonical SMILES for (3,3,5-trimethylcyclohexyl) 2-(aminomethyl)-4,4-dimethylpentanoate is CC1CC(OC(=O)C(CN)CC(C)(C)C)CC(C)(C)C1.
What is the InChIKey of (3,3,5-trimethylcyclohexyl) 2-(aminomethyl)-4,4-dimethylpentanoate?
The InChIKey is VCGDENBPLHAJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO2/c1-12-7-14(10-17(5,6)8-12)20-15(19)13(11-18)9-16(2,3)4/h12-14H,7-11,18H2,1-6H3.
What are the key properties of (3,3,5-trimethylcyclohexyl) 2-(aminomethyl)-4,4-dimethylpentanoate?
(3,3,5-trimethylcyclohexyl) 2-(aminomethyl)-4,4-dimethylpentanoate has a molecular weight of 283.46 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5-trimethylcyclohexyl) 2-(aminomethyl)-4,4-dimethylpentanoate is sourced from PubChem (CID 107475315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).