(4,4-dimethylcyclohexyl) 2-amino-3-methylpentanoate

C14H27NO2 — CID 114341590

IUPAC(4,4-dimethylcyclohexyl) 2-amino-3-methylpentanoate
SMILESCCC(C)C(N)C(=O)OC1CCC(C)(C)CC1
InChIInChI=1S/C14H27NO2/c1-5-10(2)12(15)13(16)17-11-6-8-14(3,4)9-7-11/h10-12H,5-9,15H2,1-4H3
InChIKeyCLQITPIRNWPWIC-UHFFFAOYSA-N
MW241.37 g/mol
LogP2.87
Rot. Bonds4

About (4,4-dimethylcyclohexyl) 2-amino-3-methylpentanoate

(4,4-dimethylcyclohexyl) 2-amino-3-methylpentanoate (PubChem CID 114341590) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is (4,4-dimethylcyclohexyl) 2-amino-3-methylpentanoate.

Molecular Properties

Compound Name(4,4-dimethylcyclohexyl) 2-amino-3-methylpentanoate
PubChem CID114341590
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name(4,4-dimethylcyclohexyl) 2-amino-3-methylpentanoate
SMILESCCC(C)C(N)C(=O)OC1CCC(C)(C)CC1
InChIInChI=1S/C14H27NO2/c1-5-10(2)12(15)13(16)17-11-6-8-14(3,4)9-7-11/h10-12H,5-9,15H2,1-4H3
InChIKeyCLQITPIRNWPWIC-UHFFFAOYSA-N
XLogP2.87
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methylcyclohexyl) (2S,3S)-2-amino-3-methylpentanoate
CID 61278231
(4-methylcyclohexyl) (2S)-2-amino-3-methylpentanoate
CID 61278644
oxetan-3-yl 2-amino-3-methylpentanoate
CID 102606938
(3,5-dimethylcyclohexyl) (2S,3S)-2-amino-3-methylpentanoate
CID 64731831
(4,4-dimethylcyclohexyl) 2-(aminomethyl)-3-methylbutanoate
CID 114341387
(4,4-dimethylcyclohexyl) 3-amino-2-hydroxypropanoate
CID 114341418
(4,4-difluorocyclohexyl) 2-methylbutanoate
CID 167187480
[(3R,6R)-6-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (2S,3S)-2-amino-3-methylpentanoate
CID 101024949
(2S)-2-amino-3-methyl-1-(1-methylcyclopropyl)pentan-1-one
CID 138478496
cyclobutyl 2,3-dimethylpentanoate
CID 174713613
cyclopropylmethyl 2-amino-3-methylpentanoate
CID 61150459
(2-ethylcyclohexyl) (2S)-2-amino-3-methylpentanoate
CID 61277251

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethylcyclohexyl) 2-amino-3-methylpentanoate?
The IUPAC name of (4,4-dimethylcyclohexyl) 2-amino-3-methylpentanoate (CID 114341590) is (4,4-dimethylcyclohexyl) 2-amino-3-methylpentanoate.
What is the SMILES notation for (4,4-dimethylcyclohexyl) 2-amino-3-methylpentanoate?
The canonical SMILES for (4,4-dimethylcyclohexyl) 2-amino-3-methylpentanoate is CCC(C)C(N)C(=O)OC1CCC(C)(C)CC1.
What is the InChIKey of (4,4-dimethylcyclohexyl) 2-amino-3-methylpentanoate?
The InChIKey is CLQITPIRNWPWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2/c1-5-10(2)12(15)13(16)17-11-6-8-14(3,4)9-7-11/h10-12H,5-9,15H2,1-4H3.
What are the key properties of (4,4-dimethylcyclohexyl) 2-amino-3-methylpentanoate?
(4,4-dimethylcyclohexyl) 2-amino-3-methylpentanoate has a molecular weight of 241.37 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethylcyclohexyl) 2-amino-3-methylpentanoate is sourced from PubChem (CID 114341590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).