methyl 4-(azepan-1-yl)butanoate

C11H21NO2 — CID 30403373

IUPACmethyl 4-(azepan-1-yl)butanoate
SMILESCOC(=O)CCCN1CCCCCC1
InChIInChI=1S/C11H21NO2/c1-14-11(13)7-6-10-12-8-4-2-3-5-9-12/h2-10H2,1H3
InChIKeyQXZALCWKIDLESG-UHFFFAOYSA-N
MW199.29 g/mol
LogP1.82
Rot. Bonds4

About methyl 4-(azepan-1-yl)butanoate

methyl 4-(azepan-1-yl)butanoate (PubChem CID 30403373) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is methyl 4-(azepan-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(azepan-1-yl)butanoate
PubChem CID30403373
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Namemethyl 4-(azepan-1-yl)butanoate
SMILESCOC(=O)CCCN1CCCCCC1
InChIInChI=1S/C11H21NO2/c1-14-11(13)7-6-10-12-8-4-2-3-5-9-12/h2-10H2,1H3
InChIKeyQXZALCWKIDLESG-UHFFFAOYSA-N
XLogP1.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(azepan-1-yl)butanoate?
The IUPAC name of methyl 4-(azepan-1-yl)butanoate (CID 30403373) is methyl 4-(azepan-1-yl)butanoate.
What is the SMILES notation for methyl 4-(azepan-1-yl)butanoate?
The canonical SMILES for methyl 4-(azepan-1-yl)butanoate is COC(=O)CCCN1CCCCCC1.
What is the InChIKey of methyl 4-(azepan-1-yl)butanoate?
The InChIKey is QXZALCWKIDLESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-14-11(13)7-6-10-12-8-4-2-3-5-9-12/h2-10H2,1H3.
What are the key properties of methyl 4-(azepan-1-yl)butanoate?
methyl 4-(azepan-1-yl)butanoate has a molecular weight of 199.29 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(azepan-1-yl)butanoate is sourced from PubChem (CID 30403373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).