tert-butyl 3-oxo-2-prop-2-ynyl-4,6,7,8-tetrahydro-[1,2]oxazolo[4,5-c]azepine-5-carboxylate

C15H20N2O4 — CID 11779087

IUPACtert-butyl 3-oxo-2-prop-2-ynyl-4,6,7,8-tetrahydro-[1,2]oxazolo[4,5-c]azepine-5-carboxylate
SMILESC#CCn1oc2c(c1=O)CN(C(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C15H20N2O4/c1-5-8-17-13(18)11-10-16(9-6-7-12(11)21-17)14(19)20-15(2,3)4/h1H,6-10H2,2-4H3
InChIKeyNAFNPJOATFUNJS-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.76
Rot. Bonds1

About tert-butyl 3-oxo-2-prop-2-ynyl-4,6,7,8-tetrahydro-[1,2]oxazolo[4,5-c]azepine-5-carboxylate

tert-butyl 3-oxo-2-prop-2-ynyl-4,6,7,8-tetrahydro-[1,2]oxazolo[4,5-c]azepine-5-carboxylate (PubChem CID 11779087) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is tert-butyl 3-oxo-2-prop-2-ynyl-4,6,7,8-tetrahydro-[1,2]oxazolo[4,5-c]azepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-2-prop-2-ynyl-4,6,7,8-tetrahydro-[1,2]oxazolo[4,5-c]azepine-5-carboxylate
PubChem CID11779087
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Nametert-butyl 3-oxo-2-prop-2-ynyl-4,6,7,8-tetrahydro-[1,2]oxazolo[4,5-c]azepine-5-carboxylate
SMILESC#CCn1oc2c(c1=O)CN(C(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C15H20N2O4/c1-5-8-17-13(18)11-10-16(9-6-7-12(11)21-17)14(19)20-15(2,3)4/h1H,6-10H2,2-4H3
InChIKeyNAFNPJOATFUNJS-UHFFFAOYSA-N
XLogP1.76
TPSA64.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 3-oxo-2-prop-2-ynyl-4,6,7,8-tetrahydro-[1,2]oxazolo[4,5-c]azepine-5-carboxylate with MolForge

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Related Compounds

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tert-butyl 4-cyano-3-oxoazepane-1-carboxylate
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CID 123353310
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tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl 3-oxo-6,7-dihydro-2H-1,4-diazepine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-2-prop-2-ynyl-4,6,7,8-tetrahydro-[1,2]oxazolo[4,5-c]azepine-5-carboxylate?
The IUPAC name of tert-butyl 3-oxo-2-prop-2-ynyl-4,6,7,8-tetrahydro-[1,2]oxazolo[4,5-c]azepine-5-carboxylate (CID 11779087) is tert-butyl 3-oxo-2-prop-2-ynyl-4,6,7,8-tetrahydro-[1,2]oxazolo[4,5-c]azepine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-2-prop-2-ynyl-4,6,7,8-tetrahydro-[1,2]oxazolo[4,5-c]azepine-5-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-2-prop-2-ynyl-4,6,7,8-tetrahydro-[1,2]oxazolo[4,5-c]azepine-5-carboxylate is C#CCn1oc2c(c1=O)CN(C(=O)OC(C)(C)C)CCC2.
What is the InChIKey of tert-butyl 3-oxo-2-prop-2-ynyl-4,6,7,8-tetrahydro-[1,2]oxazolo[4,5-c]azepine-5-carboxylate?
The InChIKey is NAFNPJOATFUNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-5-8-17-13(18)11-10-16(9-6-7-12(11)21-17)14(19)20-15(2,3)4/h1H,6-10H2,2-4H3.
What are the key properties of tert-butyl 3-oxo-2-prop-2-ynyl-4,6,7,8-tetrahydro-[1,2]oxazolo[4,5-c]azepine-5-carboxylate?
tert-butyl 3-oxo-2-prop-2-ynyl-4,6,7,8-tetrahydro-[1,2]oxazolo[4,5-c]azepine-5-carboxylate has a molecular weight of 292.34 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-2-prop-2-ynyl-4,6,7,8-tetrahydro-[1,2]oxazolo[4,5-c]azepine-5-carboxylate is sourced from PubChem (CID 11779087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).