1-(2-oxoazepan-1-yl)ethyl 2-methylidenebutanoate

C13H21NO3 — CID 134203916

IUPAC1-(2-oxoazepan-1-yl)ethyl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC(C)N1CCCCCC1=O
InChIInChI=1S/C13H21NO3/c1-4-10(2)13(16)17-11(3)14-9-7-5-6-8-12(14)15/h11H,2,4-9H2,1,3H3
InChIKeyUZVPFYCOGVZAIC-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.24
Rot. Bonds4

About 1-(2-oxoazepan-1-yl)ethyl 2-methylidenebutanoate

1-(2-oxoazepan-1-yl)ethyl 2-methylidenebutanoate (PubChem CID 134203916) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 1-(2-oxoazepan-1-yl)ethyl 2-methylidenebutanoate.

Molecular Properties

Compound Name1-(2-oxoazepan-1-yl)ethyl 2-methylidenebutanoate
PubChem CID134203916
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name1-(2-oxoazepan-1-yl)ethyl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC(C)N1CCCCCC1=O
InChIInChI=1S/C13H21NO3/c1-4-10(2)13(16)17-11(3)14-9-7-5-6-8-12(14)15/h11H,2,4-9H2,1,3H3
InChIKeyUZVPFYCOGVZAIC-UHFFFAOYSA-N
XLogP2.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O-methyl 4-O-[1-(2-oxoazepan-1-yl)ethyl] (Z)-but-2-enedioate
CID 130244827
1-(2-oxopyrrolidin-1-yl)ethyl 2,2-dimethylpropanoate
CID 19710525
1-propan-2-ylazonan-2-one
CID 101216305
2-(2-oxoazepan-1-yl)propanoic acid
CID 23005468
methyl acetate;1-(2-oxopyrrolidin-1-yl)ethyl prop-2-enoate
CID 145448652
1,1-difluoro-2-oxo-2-[1-(2-oxopyrrolidin-1-yl)ethoxy]ethanesulfonic acid
CID 174629187
1-butan-2-ylazepan-2-one;1-butan-2-yl-2-methylidenepyrrolidine;1-butan-2-ylpiperidin-2-one
CID 158398209
1-[1-(3-phenylprop-2-enoxy)ethyl]azepan-2-one
CID 123761269
ethyl (2S)-2-(4-hydroxyphenyl)-2-(2-oxoazepan-1-yl)acetate
CID 7172176
(2-oxoazepan-1-yl) 8-methyl-2-methylidenenonanoate
CID 175412346
propan-2-yl 2-(2-oxopyrrolidin-1-yl)tetradecanoate
CID 70443541
2,2-dimethylpropyl 3-(2-oxopiperidin-1-yl)butanoate
CID 102564061

Frequently Asked Questions

What is the IUPAC name of 1-(2-oxoazepan-1-yl)ethyl 2-methylidenebutanoate?
The IUPAC name of 1-(2-oxoazepan-1-yl)ethyl 2-methylidenebutanoate (CID 134203916) is 1-(2-oxoazepan-1-yl)ethyl 2-methylidenebutanoate.
What is the SMILES notation for 1-(2-oxoazepan-1-yl)ethyl 2-methylidenebutanoate?
The canonical SMILES for 1-(2-oxoazepan-1-yl)ethyl 2-methylidenebutanoate is C=C(CC)C(=O)OC(C)N1CCCCCC1=O.
What is the InChIKey of 1-(2-oxoazepan-1-yl)ethyl 2-methylidenebutanoate?
The InChIKey is UZVPFYCOGVZAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-4-10(2)13(16)17-11(3)14-9-7-5-6-8-12(14)15/h11H,2,4-9H2,1,3H3.
What are the key properties of 1-(2-oxoazepan-1-yl)ethyl 2-methylidenebutanoate?
1-(2-oxoazepan-1-yl)ethyl 2-methylidenebutanoate has a molecular weight of 239.31 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxoazepan-1-yl)ethyl 2-methylidenebutanoate is sourced from PubChem (CID 134203916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).