2-(2-methylcyclohexyl)oxyethyl 3-amino-2-methylpropanoate

C13H25NO3 — CID 118214291

IUPAC2-(2-methylcyclohexyl)oxyethyl 3-amino-2-methylpropanoate
SMILESCC(CN)C(=O)OCCOC1CCCCC1C
InChIInChI=1S/C13H25NO3/c1-10-5-3-4-6-12(10)16-7-8-17-13(15)11(2)9-14/h10-12H,3-9,14H2,1-2H3
InChIKeyRADKIVJIXRUMQT-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.72
Rot. Bonds6

About 2-(2-methylcyclohexyl)oxyethyl 3-amino-2-methylpropanoate

2-(2-methylcyclohexyl)oxyethyl 3-amino-2-methylpropanoate (PubChem CID 118214291) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-(2-methylcyclohexyl)oxyethyl 3-amino-2-methylpropanoate.

Molecular Properties

Compound Name2-(2-methylcyclohexyl)oxyethyl 3-amino-2-methylpropanoate
PubChem CID118214291
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name2-(2-methylcyclohexyl)oxyethyl 3-amino-2-methylpropanoate
SMILESCC(CN)C(=O)OCCOC1CCCCC1C
InChIInChI=1S/C13H25NO3/c1-10-5-3-4-6-12(10)16-7-8-17-13(15)11(2)9-14/h10-12H,3-9,14H2,1-2H3
InChIKeyRADKIVJIXRUMQT-UHFFFAOYSA-N
XLogP1.72
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylcyclohexyl)oxyethyl 3-amino-2-methylpropanoate?
The IUPAC name of 2-(2-methylcyclohexyl)oxyethyl 3-amino-2-methylpropanoate (CID 118214291) is 2-(2-methylcyclohexyl)oxyethyl 3-amino-2-methylpropanoate.
What is the SMILES notation for 2-(2-methylcyclohexyl)oxyethyl 3-amino-2-methylpropanoate?
The canonical SMILES for 2-(2-methylcyclohexyl)oxyethyl 3-amino-2-methylpropanoate is CC(CN)C(=O)OCCOC1CCCCC1C.
What is the InChIKey of 2-(2-methylcyclohexyl)oxyethyl 3-amino-2-methylpropanoate?
The InChIKey is RADKIVJIXRUMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-10-5-3-4-6-12(10)16-7-8-17-13(15)11(2)9-14/h10-12H,3-9,14H2,1-2H3.
What are the key properties of 2-(2-methylcyclohexyl)oxyethyl 3-amino-2-methylpropanoate?
2-(2-methylcyclohexyl)oxyethyl 3-amino-2-methylpropanoate has a molecular weight of 243.35 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylcyclohexyl)oxyethyl 3-amino-2-methylpropanoate is sourced from PubChem (CID 118214291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).