methyl 3-(2-methylazepan-1-yl)propanoate

C11H21NO2 — CID 20846519

IUPACmethyl 3-(2-methylazepan-1-yl)propanoate
SMILESCOC(=O)CCN1CCCCCC1C
InChIInChI=1S/C11H21NO2/c1-10-6-4-3-5-8-12(10)9-7-11(13)14-2/h10H,3-9H2,1-2H3
InChIKeyMLUFYLXKVVKRGN-UHFFFAOYSA-N
MW199.29 g/mol
LogP1.81
Rot. Bonds3

About methyl 3-(2-methylazepan-1-yl)propanoate

methyl 3-(2-methylazepan-1-yl)propanoate (PubChem CID 20846519) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is methyl 3-(2-methylazepan-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-methylazepan-1-yl)propanoate
PubChem CID20846519
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Namemethyl 3-(2-methylazepan-1-yl)propanoate
SMILESCOC(=O)CCN1CCCCCC1C
InChIInChI=1S/C11H21NO2/c1-10-6-4-3-5-8-12(10)9-7-11(13)14-2/h10H,3-9H2,1-2H3
InChIKeyMLUFYLXKVVKRGN-UHFFFAOYSA-N
XLogP1.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methylazepan-1-yl)propanoate?
The IUPAC name of methyl 3-(2-methylazepan-1-yl)propanoate (CID 20846519) is methyl 3-(2-methylazepan-1-yl)propanoate.
What is the SMILES notation for methyl 3-(2-methylazepan-1-yl)propanoate?
The canonical SMILES for methyl 3-(2-methylazepan-1-yl)propanoate is COC(=O)CCN1CCCCCC1C.
What is the InChIKey of methyl 3-(2-methylazepan-1-yl)propanoate?
The InChIKey is MLUFYLXKVVKRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-10-6-4-3-5-8-12(10)9-7-11(13)14-2/h10H,3-9H2,1-2H3.
What are the key properties of methyl 3-(2-methylazepan-1-yl)propanoate?
methyl 3-(2-methylazepan-1-yl)propanoate has a molecular weight of 199.29 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methylazepan-1-yl)propanoate is sourced from PubChem (CID 20846519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).