methyl 1-amino-3-(2-ethylazepan-1-yl)cyclohexane-1-carboxylate

C16H30N2O2 — CID 104691659

IUPACmethyl 1-amino-3-(2-ethylazepan-1-yl)cyclohexane-1-carboxylate
SMILESCCC1CCCCCN1C1CCCC(N)(C(=O)OC)C1
InChIInChI=1S/C16H30N2O2/c1-3-13-8-5-4-6-11-18(13)14-9-7-10-16(17,12-14)15(19)20-2/h13-14H,3-12,17H2,1-2H3
InChIKeyAAQFOXZEABAJHL-UHFFFAOYSA-N
MW282.43 g/mol
LogP2.45
Rot. Bonds3

About methyl 1-amino-3-(2-ethylazepan-1-yl)cyclohexane-1-carboxylate

methyl 1-amino-3-(2-ethylazepan-1-yl)cyclohexane-1-carboxylate (PubChem CID 104691659) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is methyl 1-amino-3-(2-ethylazepan-1-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-3-(2-ethylazepan-1-yl)cyclohexane-1-carboxylate
PubChem CID104691659
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Namemethyl 1-amino-3-(2-ethylazepan-1-yl)cyclohexane-1-carboxylate
SMILESCCC1CCCCCN1C1CCCC(N)(C(=O)OC)C1
InChIInChI=1S/C16H30N2O2/c1-3-13-8-5-4-6-11-18(13)14-9-7-10-16(17,12-14)15(19)20-2/h13-14H,3-12,17H2,1-2H3
InChIKeyAAQFOXZEABAJHL-UHFFFAOYSA-N
XLogP2.45
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-3-(2-ethylazepan-1-yl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-amino-3-(2-ethylazepan-1-yl)cyclohexane-1-carboxylate (CID 104691659) is methyl 1-amino-3-(2-ethylazepan-1-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-amino-3-(2-ethylazepan-1-yl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-amino-3-(2-ethylazepan-1-yl)cyclohexane-1-carboxylate is CCC1CCCCCN1C1CCCC(N)(C(=O)OC)C1.
What is the InChIKey of methyl 1-amino-3-(2-ethylazepan-1-yl)cyclohexane-1-carboxylate?
The InChIKey is AAQFOXZEABAJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-3-13-8-5-4-6-11-18(13)14-9-7-10-16(17,12-14)15(19)20-2/h13-14H,3-12,17H2,1-2H3.
What are the key properties of methyl 1-amino-3-(2-ethylazepan-1-yl)cyclohexane-1-carboxylate?
methyl 1-amino-3-(2-ethylazepan-1-yl)cyclohexane-1-carboxylate has a molecular weight of 282.43 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-3-(2-ethylazepan-1-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 104691659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).