(4,4-dimethylcyclohexyl) 4-amino-3-hydroxy-3-methylbutanoate

C13H25NO3 — CID 114341456

IUPAC(4,4-dimethylcyclohexyl) 4-amino-3-hydroxy-3-methylbutanoate
SMILESCC1(C)CCC(OC(=O)CC(C)(O)CN)CC1
InChIInChI=1S/C13H25NO3/c1-12(2)6-4-10(5-7-12)17-11(15)8-13(3,16)9-14/h10,16H,4-9,14H2,1-3H3
InChIKeyOREWXUPZLLKDPJ-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.60
Rot. Bonds4

About (4,4-dimethylcyclohexyl) 4-amino-3-hydroxy-3-methylbutanoate

(4,4-dimethylcyclohexyl) 4-amino-3-hydroxy-3-methylbutanoate (PubChem CID 114341456) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is (4,4-dimethylcyclohexyl) 4-amino-3-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Name(4,4-dimethylcyclohexyl) 4-amino-3-hydroxy-3-methylbutanoate
PubChem CID114341456
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name(4,4-dimethylcyclohexyl) 4-amino-3-hydroxy-3-methylbutanoate
SMILESCC1(C)CCC(OC(=O)CC(C)(O)CN)CC1
InChIInChI=1S/C13H25NO3/c1-12(2)6-4-10(5-7-12)17-11(15)8-13(3,16)9-14/h10,16H,4-9,14H2,1-3H3
InChIKeyOREWXUPZLLKDPJ-UHFFFAOYSA-N
XLogP1.60
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cyclohexyl 4-amino-3-hydroxy-3-methylbutanoate
CID 66002192
(4-methylcyclohexyl) 4-amino-3-hydroxy-3-methylbutanoate
CID 66002585
oxetan-3-yl 4-amino-3-hydroxy-3-methylbutanoate
CID 102606699
(4,4-dimethylcyclohexyl) 4-amino-4-methylpentanoate
CID 114341464
(4,4-dimethylcyclohexyl) 2-hydroxyacetate
CID 131154209
(4,4-dimethylcyclohexyl) 3-amino-5,5-dimethylhexanoate
CID 114341466
(4,4-dimethylcyclohexyl) 3-amino-2-hydroxypropanoate
CID 114341418
(4,4-dimethylcyclohexyl) 6-amino-4-methylhexanoate
CID 114341414
(4,4-dimethylcyclohexyl) 2-chloro-2-methylpropanoate
CID 164738028
(4,4-dimethylcyclohexyl) 2-(aminomethyl)-3-methylbutanoate
CID 114341387
(4,4-dimethylcyclohexyl) 4-(2-aminoethyl)heptanoate
CID 114341582
propyl 4-amino-3-hydroxy-3-methylbutanoate
CID 66001793

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethylcyclohexyl) 4-amino-3-hydroxy-3-methylbutanoate?
The IUPAC name of (4,4-dimethylcyclohexyl) 4-amino-3-hydroxy-3-methylbutanoate (CID 114341456) is (4,4-dimethylcyclohexyl) 4-amino-3-hydroxy-3-methylbutanoate.
What is the SMILES notation for (4,4-dimethylcyclohexyl) 4-amino-3-hydroxy-3-methylbutanoate?
The canonical SMILES for (4,4-dimethylcyclohexyl) 4-amino-3-hydroxy-3-methylbutanoate is CC1(C)CCC(OC(=O)CC(C)(O)CN)CC1.
What is the InChIKey of (4,4-dimethylcyclohexyl) 4-amino-3-hydroxy-3-methylbutanoate?
The InChIKey is OREWXUPZLLKDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-12(2)6-4-10(5-7-12)17-11(15)8-13(3,16)9-14/h10,16H,4-9,14H2,1-3H3.
What are the key properties of (4,4-dimethylcyclohexyl) 4-amino-3-hydroxy-3-methylbutanoate?
(4,4-dimethylcyclohexyl) 4-amino-3-hydroxy-3-methylbutanoate has a molecular weight of 243.35 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethylcyclohexyl) 4-amino-3-hydroxy-3-methylbutanoate is sourced from PubChem (CID 114341456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).