2-butoxyethyl 3-aminocyclohexane-1-carboxylate

C13H25NO3 — CID 55148657

IUPAC2-butoxyethyl 3-aminocyclohexane-1-carboxylate
SMILESCCCCOCCOC(=O)C1CCCC(N)C1
InChIInChI=1S/C13H25NO3/c1-2-3-7-16-8-9-17-13(15)11-5-4-6-12(14)10-11/h11-12H,2-10,14H2,1H3
InChIKeyTXSPAXCQAHRJMV-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.86
Rot. Bonds7

About 2-butoxyethyl 3-aminocyclohexane-1-carboxylate

2-butoxyethyl 3-aminocyclohexane-1-carboxylate (PubChem CID 55148657) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-butoxyethyl 3-aminocyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-butoxyethyl 3-aminocyclohexane-1-carboxylate
PubChem CID55148657
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name2-butoxyethyl 3-aminocyclohexane-1-carboxylate
SMILESCCCCOCCOC(=O)C1CCCC(N)C1
InChIInChI=1S/C13H25NO3/c1-2-3-7-16-8-9-17-13(15)11-5-4-6-12(14)10-11/h11-12H,2-10,14H2,1H3
InChIKeyTXSPAXCQAHRJMV-UHFFFAOYSA-N
XLogP1.86
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.86
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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Related Compounds

2-methoxyethyl 3-aminocyclohexane-1-carboxylate
CID 63043382
3-(2-dodecoxyethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984420
3-O-butyl 1-O-pentyl cyclohexane-1,3-dicarboxylate
CID 66984581
cis-pentyl (1R,3S)-3-aminocyclopentane-1-carboxylate
CID 106323832
3-O-butyl 1-O-decyl cyclohexane-1,3-dicarboxylate
CID 66983365
3-O-butyl 1-O-octyl cyclohexane-1,3-dicarboxylate
CID 66983586
butyl 3-acetylcyclohexane-1-carboxylate
CID 22123713
3-O-heptyl 1-O-undecyl cyclohexane-1,3-dicarboxylate
CID 91536693
3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate
CID 90979250
2-(2,2-dibromoacetyl)oxyethyl 3-aminocyclohexane-1-carboxylate
CID 162508388
2-propoxyethyl cyclohexanecarboxylate
CID 66700127
2-[2-(2-methoxyethoxy)ethoxy]ethyl cyclobutanecarboxylate
CID 10192770

Frequently Asked Questions

What is the IUPAC name of 2-butoxyethyl 3-aminocyclohexane-1-carboxylate?
The IUPAC name of 2-butoxyethyl 3-aminocyclohexane-1-carboxylate (CID 55148657) is 2-butoxyethyl 3-aminocyclohexane-1-carboxylate.
What is the SMILES notation for 2-butoxyethyl 3-aminocyclohexane-1-carboxylate?
The canonical SMILES for 2-butoxyethyl 3-aminocyclohexane-1-carboxylate is CCCCOCCOC(=O)C1CCCC(N)C1.
What is the InChIKey of 2-butoxyethyl 3-aminocyclohexane-1-carboxylate?
The InChIKey is TXSPAXCQAHRJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-2-3-7-16-8-9-17-13(15)11-5-4-6-12(14)10-11/h11-12H,2-10,14H2,1H3.
What are the key properties of 2-butoxyethyl 3-aminocyclohexane-1-carboxylate?
2-butoxyethyl 3-aminocyclohexane-1-carboxylate has a molecular weight of 243.35 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethyl 3-aminocyclohexane-1-carboxylate is sourced from PubChem (CID 55148657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).