tert-butyl oxazepine-3-carboxylate

C10H13NO3 — CID 150683542

IUPACtert-butyl oxazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1=NOC=CC=C1
InChIInChI=1S/C10H13NO3/c1-10(2,3)14-9(12)8-6-4-5-7-13-11-8/h4-7H,1-3H3
InChIKeyJIJMHYXXKDSHET-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.78
Rot. Bonds1

About tert-butyl oxazepine-3-carboxylate

tert-butyl oxazepine-3-carboxylate (PubChem CID 150683542) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is tert-butyl oxazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl oxazepine-3-carboxylate
PubChem CID150683542
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Nametert-butyl oxazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1=NOC=CC=C1
InChIInChI=1S/C10H13NO3/c1-10(2,3)14-9(12)8-6-4-5-7-13-11-8/h4-7H,1-3H3
InChIKeyJIJMHYXXKDSHET-UHFFFAOYSA-N
XLogP1.78
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl oxazepine-3-carboxylate?
The IUPAC name of tert-butyl oxazepine-3-carboxylate (CID 150683542) is tert-butyl oxazepine-3-carboxylate.
What is the SMILES notation for tert-butyl oxazepine-3-carboxylate?
The canonical SMILES for tert-butyl oxazepine-3-carboxylate is CC(C)(C)OC(=O)C1=NOC=CC=C1.
What is the InChIKey of tert-butyl oxazepine-3-carboxylate?
The InChIKey is JIJMHYXXKDSHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-10(2,3)14-9(12)8-6-4-5-7-13-11-8/h4-7H,1-3H3.
What are the key properties of tert-butyl oxazepine-3-carboxylate?
tert-butyl oxazepine-3-carboxylate has a molecular weight of 195.22 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl oxazepine-3-carboxylate is sourced from PubChem (CID 150683542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).