ethyl 4-(2-oxoazepan-1-yl)benzoate

C15H19NO3 — CID 168817150

IUPACethyl 4-(2-oxoazepan-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N2CCCCCC2=O)cc1
InChIInChI=1S/C15H19NO3/c1-2-19-15(18)12-7-9-13(10-8-12)16-11-5-3-4-6-14(16)17/h7-10H,2-6,11H2,1H3
InChIKeyWVPXWPXXVRNPEW-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.77
Rot. Bonds3

About ethyl 4-(2-oxoazepan-1-yl)benzoate

ethyl 4-(2-oxoazepan-1-yl)benzoate (PubChem CID 168817150) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is ethyl 4-(2-oxoazepan-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(2-oxoazepan-1-yl)benzoate
PubChem CID168817150
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Nameethyl 4-(2-oxoazepan-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N2CCCCCC2=O)cc1
InChIInChI=1S/C15H19NO3/c1-2-19-15(18)12-7-9-13(10-8-12)16-11-5-3-4-6-14(16)17/h7-10H,2-6,11H2,1H3
InChIKeyWVPXWPXXVRNPEW-UHFFFAOYSA-N
XLogP2.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111412999
[2-(4-ethylphenyl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 3342322
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-(2-oxopiperidin-1-yl)benzoate
CID 55441480
N-methoxy-4-(2-oxopiperidin-1-yl)benzamide
CID 51279408
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(2-oxopiperidin-1-yl)benzoate
CID 55441601
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 4-hydroxybenzoate
CID 8647274
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] benzoate
CID 8648324
[2-(N-methylanilino)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952974
(3S)-1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7232453
[2-(4-bromophenyl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 3557850
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(2-oxopiperidin-1-yl)benzoate
CID 9475876
[2-(methylcarbamoylamino)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952856

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-oxoazepan-1-yl)benzoate?
The IUPAC name of ethyl 4-(2-oxoazepan-1-yl)benzoate (CID 168817150) is ethyl 4-(2-oxoazepan-1-yl)benzoate.
What is the SMILES notation for ethyl 4-(2-oxoazepan-1-yl)benzoate?
The canonical SMILES for ethyl 4-(2-oxoazepan-1-yl)benzoate is CCOC(=O)c1ccc(N2CCCCCC2=O)cc1.
What is the InChIKey of ethyl 4-(2-oxoazepan-1-yl)benzoate?
The InChIKey is WVPXWPXXVRNPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-2-19-15(18)12-7-9-13(10-8-12)16-11-5-3-4-6-14(16)17/h7-10H,2-6,11H2,1H3.
What are the key properties of ethyl 4-(2-oxoazepan-1-yl)benzoate?
ethyl 4-(2-oxoazepan-1-yl)benzoate has a molecular weight of 261.32 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-oxoazepan-1-yl)benzoate is sourced from PubChem (CID 168817150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).