ethyl 1,4-oxazepane-4-carboxylate

C8H15NO3 — CID 62066456

IUPACethyl 1,4-oxazepane-4-carboxylate
SMILESCCOC(=O)N1CCCOCC1
InChIInChI=1S/C8H15NO3/c1-2-12-8(10)9-4-3-6-11-7-5-9/h2-7H2,1H3
InChIKeyQCCPJYOIHFEVIS-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.87
Rot. Bonds1

About ethyl 1,4-oxazepane-4-carboxylate

ethyl 1,4-oxazepane-4-carboxylate (PubChem CID 62066456) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is ethyl 1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nameethyl 1,4-oxazepane-4-carboxylate
PubChem CID62066456
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Nameethyl 1,4-oxazepane-4-carboxylate
SMILESCCOC(=O)N1CCCOCC1
InChIInChI=1S/C8H15NO3/c1-2-12-8(10)9-4-3-6-11-7-5-9/h2-7H2,1H3
InChIKeyQCCPJYOIHFEVIS-UHFFFAOYSA-N
XLogP0.87
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,4-oxazepane-4-carboxylate?
The IUPAC name of ethyl 1,4-oxazepane-4-carboxylate (CID 62066456) is ethyl 1,4-oxazepane-4-carboxylate.
What is the SMILES notation for ethyl 1,4-oxazepane-4-carboxylate?
The canonical SMILES for ethyl 1,4-oxazepane-4-carboxylate is CCOC(=O)N1CCCOCC1.
What is the InChIKey of ethyl 1,4-oxazepane-4-carboxylate?
The InChIKey is QCCPJYOIHFEVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-2-12-8(10)9-4-3-6-11-7-5-9/h2-7H2,1H3.
What are the key properties of ethyl 1,4-oxazepane-4-carboxylate?
ethyl 1,4-oxazepane-4-carboxylate has a molecular weight of 173.21 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 62066456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).