methyl 1,4-oxazepane-6-carboxylate

C7H13NO3 — CID 84716693

IUPACmethyl 1,4-oxazepane-6-carboxylate
SMILESCOC(=O)C1CNCCOC1
InChIInChI=1S/C7H13NO3/c1-10-7(9)6-4-8-2-3-11-5-6/h6,8H,2-5H2,1H3
InChIKeyNABSICLZLAXRSZ-UHFFFAOYSA-N
MW159.18 g/mol
LogP-0.60
Rot. Bonds1

About methyl 1,4-oxazepane-6-carboxylate

methyl 1,4-oxazepane-6-carboxylate (PubChem CID 84716693) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is methyl 1,4-oxazepane-6-carboxylate.

Molecular Properties

Compound Namemethyl 1,4-oxazepane-6-carboxylate
PubChem CID84716693
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Namemethyl 1,4-oxazepane-6-carboxylate
SMILESCOC(=O)C1CNCCOC1
InChIInChI=1S/C7H13NO3/c1-10-7(9)6-4-8-2-3-11-5-6/h6,8H,2-5H2,1H3
InChIKeyNABSICLZLAXRSZ-UHFFFAOYSA-N
XLogP-0.60
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1,4-oxazepane-6-carboxylate?
The IUPAC name of methyl 1,4-oxazepane-6-carboxylate (CID 84716693) is methyl 1,4-oxazepane-6-carboxylate.
What is the SMILES notation for methyl 1,4-oxazepane-6-carboxylate?
The canonical SMILES for methyl 1,4-oxazepane-6-carboxylate is COC(=O)C1CNCCOC1.
What is the InChIKey of methyl 1,4-oxazepane-6-carboxylate?
The InChIKey is NABSICLZLAXRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-10-7(9)6-4-8-2-3-11-5-6/h6,8H,2-5H2,1H3.
What are the key properties of methyl 1,4-oxazepane-6-carboxylate?
methyl 1,4-oxazepane-6-carboxylate has a molecular weight of 159.18 g/mol, XLogP of -0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,4-oxazepane-6-carboxylate is sourced from PubChem (CID 84716693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).