methyl 3-(2-oxo-1,3-oxazepan-3-yl)propanoate

C9H15NO4 — CID 121263294

IUPACmethyl 3-(2-oxo-1,3-oxazepan-3-yl)propanoate
SMILESCOC(=O)CCN1CCCCOC1=O
InChIInChI=1S/C9H15NO4/c1-13-8(11)4-6-10-5-2-3-7-14-9(10)12/h2-7H2,1H3
InChIKeyJVTLUQWBHHHBPQ-UHFFFAOYSA-N
MW201.22 g/mol
LogP0.78
Rot. Bonds3

About methyl 3-(2-oxo-1,3-oxazepan-3-yl)propanoate

methyl 3-(2-oxo-1,3-oxazepan-3-yl)propanoate (PubChem CID 121263294) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is methyl 3-(2-oxo-1,3-oxazepan-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-oxo-1,3-oxazepan-3-yl)propanoate
PubChem CID121263294
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Namemethyl 3-(2-oxo-1,3-oxazepan-3-yl)propanoate
SMILESCOC(=O)CCN1CCCCOC1=O
InChIInChI=1S/C9H15NO4/c1-13-8(11)4-6-10-5-2-3-7-14-9(10)12/h2-7H2,1H3
InChIKeyJVTLUQWBHHHBPQ-UHFFFAOYSA-N
XLogP0.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-oxo-1,3-oxazepan-3-yl)propanoate?
The IUPAC name of methyl 3-(2-oxo-1,3-oxazepan-3-yl)propanoate (CID 121263294) is methyl 3-(2-oxo-1,3-oxazepan-3-yl)propanoate.
What is the SMILES notation for methyl 3-(2-oxo-1,3-oxazepan-3-yl)propanoate?
The canonical SMILES for methyl 3-(2-oxo-1,3-oxazepan-3-yl)propanoate is COC(=O)CCN1CCCCOC1=O.
What is the InChIKey of methyl 3-(2-oxo-1,3-oxazepan-3-yl)propanoate?
The InChIKey is JVTLUQWBHHHBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-13-8(11)4-6-10-5-2-3-7-14-9(10)12/h2-7H2,1H3.
What are the key properties of methyl 3-(2-oxo-1,3-oxazepan-3-yl)propanoate?
methyl 3-(2-oxo-1,3-oxazepan-3-yl)propanoate has a molecular weight of 201.22 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-oxo-1,3-oxazepan-3-yl)propanoate is sourced from PubChem (CID 121263294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).