(3,4-dimethylcyclohexyl) 3-aminobutanoate

C12H23NO2 — CID 64747100

IUPAC(3,4-dimethylcyclohexyl) 3-aminobutanoate
SMILESCC(N)CC(=O)OC1CCC(C)C(C)C1
InChIInChI=1S/C12H23NO2/c1-8-4-5-11(6-9(8)2)15-12(14)7-10(3)13/h8-11H,4-7,13H2,1-3H3
InChIKeyNZUGLOSBGSFFGD-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.09
Rot. Bonds3

About (3,4-dimethylcyclohexyl) 3-aminobutanoate

(3,4-dimethylcyclohexyl) 3-aminobutanoate (PubChem CID 64747100) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is (3,4-dimethylcyclohexyl) 3-aminobutanoate.

Molecular Properties

Compound Name(3,4-dimethylcyclohexyl) 3-aminobutanoate
PubChem CID64747100
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name(3,4-dimethylcyclohexyl) 3-aminobutanoate
SMILESCC(N)CC(=O)OC1CCC(C)C(C)C1
InChIInChI=1S/C12H23NO2/c1-8-4-5-11(6-9(8)2)15-12(14)7-10(3)13/h8-11H,4-7,13H2,1-3H3
InChIKeyNZUGLOSBGSFFGD-UHFFFAOYSA-N
XLogP2.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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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Related Compounds

(3,4-dimethylcyclohexyl) (2S)-2-aminopropanoate
CID 64745122
(3,4-dimethylcyclohexyl) (2R)-2-amino-4-hydroxybutanoate
CID 107825403
oxetan-3-yl 3-aminobutanoate
CID 102606904
(3,4-dimethylcyclohexyl) 3-sulfanylpropanoate
CID 107018830
5-O-(3,4-dimethylcyclohexyl) 1-O-ethyl pentanedioate
CID 91718107
3-amino-2-(3,4-dimethylcyclohexyl)oxybutan-1-ol
CID 64898525
(3,4-dimethylcyclohexyl) 4-(methylamino)butanoate
CID 64746901
5-O-(3,4-dimethylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
CID 91704563
(3,4-dimethylcyclohexyl) 2-[2-(aminomethyl)phenyl]acetate
CID 81317995
(3,4-dimethylcyclohexyl) 2-(2-aminophenyl)acetate
CID 64746109
1-O-[(1R,3R,4S)-3,4-dimethylcyclohexyl] 7-O-[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl] heptanedioate
CID 170274436
(3,4-dimethylcyclohexyl) (2S)-2-amino-4-phenylbutanoate
CID 104983557

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylcyclohexyl) 3-aminobutanoate?
The IUPAC name of (3,4-dimethylcyclohexyl) 3-aminobutanoate (CID 64747100) is (3,4-dimethylcyclohexyl) 3-aminobutanoate.
What is the SMILES notation for (3,4-dimethylcyclohexyl) 3-aminobutanoate?
The canonical SMILES for (3,4-dimethylcyclohexyl) 3-aminobutanoate is CC(N)CC(=O)OC1CCC(C)C(C)C1.
What is the InChIKey of (3,4-dimethylcyclohexyl) 3-aminobutanoate?
The InChIKey is NZUGLOSBGSFFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-8-4-5-11(6-9(8)2)15-12(14)7-10(3)13/h8-11H,4-7,13H2,1-3H3.
What are the key properties of (3,4-dimethylcyclohexyl) 3-aminobutanoate?
(3,4-dimethylcyclohexyl) 3-aminobutanoate has a molecular weight of 213.32 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylcyclohexyl) 3-aminobutanoate is sourced from PubChem (CID 64747100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).