(3,3,5-trimethylcyclohexyl) 4-aminobutanoate

C13H25NO2 — CID 61304471

IUPAC(3,3,5-trimethylcyclohexyl) 4-aminobutanoate
SMILESCC1CC(OC(=O)CCCN)CC(C)(C)C1
InChIInChI=1S/C13H25NO2/c1-10-7-11(9-13(2,3)8-10)16-12(15)5-4-6-14/h10-11H,4-9,14H2,1-3H3
InChIKeyCFSLSZMRLFMFPQ-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.48
Rot. Bonds4

About (3,3,5-trimethylcyclohexyl) 4-aminobutanoate

(3,3,5-trimethylcyclohexyl) 4-aminobutanoate (PubChem CID 61304471) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is (3,3,5-trimethylcyclohexyl) 4-aminobutanoate.

Molecular Properties

Compound Name(3,3,5-trimethylcyclohexyl) 4-aminobutanoate
PubChem CID61304471
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name(3,3,5-trimethylcyclohexyl) 4-aminobutanoate
SMILESCC1CC(OC(=O)CCCN)CC(C)(C)C1
InChIInChI=1S/C13H25NO2/c1-10-7-11(9-13(2,3)8-10)16-12(15)5-4-6-14/h10-11H,4-9,14H2,1-3H3
InChIKeyCFSLSZMRLFMFPQ-UHFFFAOYSA-N
XLogP2.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-2-hydroxypropanoate
CID 76962172
(3,3,5-trimethylcyclohexyl) (2S)-2-amino-3-hydroxypropanoate
CID 61303672
(3,3,5-trimethylcyclohexyl) (2R)-2-amino-3,3-dimethylbutanoate
CID 113353136
(3,3,5-trimethylcyclohexyl) 3-piperidin-2-ylpropanoate
CID 63541867
(4S)-4-amino-5-oxo-5-(3,3,5-trimethylcyclohexyl)oxypentanoic acid
CID 67883901
(3,3,5-trimethylcyclohexyl) 2-(aminomethyl)-4,4-dimethylpentanoate
CID 107475315
ethyl 4-oxo-5-(3,3,5-trimethylcyclohexyl)oxypentanoate
CID 103484900
(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate
CID 71616044
(3,3,5-trimethylcyclohexyl) (2R)-pyrrolidine-2-carboxylate
CID 78923050
(3,3,5-trimethylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate
CID 79799049
3-acetamido-4-oxo-4-(3,3,5-trimethylcyclohexyl)oxybutanoic acid
CID 19742993
(3S)-3-acetamido-4-oxo-4-(3,3,5-trimethylcyclohexyl)oxybutanoic acid
CID 22845141

Frequently Asked Questions

What is the IUPAC name of (3,3,5-trimethylcyclohexyl) 4-aminobutanoate?
The IUPAC name of (3,3,5-trimethylcyclohexyl) 4-aminobutanoate (CID 61304471) is (3,3,5-trimethylcyclohexyl) 4-aminobutanoate.
What is the SMILES notation for (3,3,5-trimethylcyclohexyl) 4-aminobutanoate?
The canonical SMILES for (3,3,5-trimethylcyclohexyl) 4-aminobutanoate is CC1CC(OC(=O)CCCN)CC(C)(C)C1.
What is the InChIKey of (3,3,5-trimethylcyclohexyl) 4-aminobutanoate?
The InChIKey is CFSLSZMRLFMFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-10-7-11(9-13(2,3)8-10)16-12(15)5-4-6-14/h10-11H,4-9,14H2,1-3H3.
What are the key properties of (3,3,5-trimethylcyclohexyl) 4-aminobutanoate?
(3,3,5-trimethylcyclohexyl) 4-aminobutanoate has a molecular weight of 227.35 g/mol, XLogP of 2.48, 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) 4-aminobutanoate is sourced from PubChem (CID 61304471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).