(2-oxoazepan-3-yl) acetate

C8H13NO3 — CID 130739746

IUPAC(2-oxoazepan-3-yl) acetate
SMILESCC(=O)OC1CCCCNC1=O
InChIInChI=1S/C8H13NO3/c1-6(10)12-7-4-2-3-5-9-8(7)11/h7H,2-5H2,1H3,(H,9,11)
InChIKeyFYCCVMRIBDCEHW-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.22
Rot. Bonds1

About (2-oxoazepan-3-yl) acetate

(2-oxoazepan-3-yl) acetate (PubChem CID 130739746) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is (2-oxoazepan-3-yl) acetate.

Molecular Properties

Compound Name(2-oxoazepan-3-yl) acetate
PubChem CID130739746
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name(2-oxoazepan-3-yl) acetate
SMILESCC(=O)OC1CCCCNC1=O
InChIInChI=1S/C8H13NO3/c1-6(10)12-7-4-2-3-5-9-8(7)11/h7H,2-5H2,1H3,(H,9,11)
InChIKeyFYCCVMRIBDCEHW-UHFFFAOYSA-N
XLogP0.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-oxoazepan-3-yl) acetate?
The IUPAC name of (2-oxoazepan-3-yl) acetate (CID 130739746) is (2-oxoazepan-3-yl) acetate.
What is the SMILES notation for (2-oxoazepan-3-yl) acetate?
The canonical SMILES for (2-oxoazepan-3-yl) acetate is CC(=O)OC1CCCCNC1=O.
What is the InChIKey of (2-oxoazepan-3-yl) acetate?
The InChIKey is FYCCVMRIBDCEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-6(10)12-7-4-2-3-5-9-8(7)11/h7H,2-5H2,1H3,(H,9,11).
What are the key properties of (2-oxoazepan-3-yl) acetate?
(2-oxoazepan-3-yl) acetate has a molecular weight of 171.20 g/mol, XLogP of 0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxoazepan-3-yl) acetate is sourced from PubChem (CID 130739746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).