tert-butyl 3,3-diethynyl-6-oxo-1,4-oxazepane-4-carboxylate

C14H17NO4 — CID 149092417

IUPACtert-butyl 3,3-diethynyl-6-oxo-1,4-oxazepane-4-carboxylate
SMILESC#CC1(C#C)COCC(=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H17NO4/c1-6-14(7-2)10-18-9-11(16)8-15(14)12(17)19-13(3,4)5/h1-2H,8-10H2,3-5H3
InChIKeyQSQPGTRVRAHAFC-UHFFFAOYSA-N
MW263.29 g/mol
LogP0.83
Rot. Bonds

About tert-butyl 3,3-diethynyl-6-oxo-1,4-oxazepane-4-carboxylate

tert-butyl 3,3-diethynyl-6-oxo-1,4-oxazepane-4-carboxylate (PubChem CID 149092417) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is tert-butyl 3,3-diethynyl-6-oxo-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-diethynyl-6-oxo-1,4-oxazepane-4-carboxylate
PubChem CID149092417
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Nametert-butyl 3,3-diethynyl-6-oxo-1,4-oxazepane-4-carboxylate
SMILESC#CC1(C#C)COCC(=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H17NO4/c1-6-14(7-2)10-18-9-11(16)8-15(14)12(17)19-13(3,4)5/h1-2H,8-10H2,3-5H3
InChIKeyQSQPGTRVRAHAFC-UHFFFAOYSA-N
XLogP0.83
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-oxo-1,5-oxazocane-5-carboxylate
CID 122547457
tert-butyl 3-methyl-6-oxo-1,4-oxazepane-4-carboxylate
CID 118230392
(2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopiperidine-2-carboxylic acid
CID 66775083
tert-butyl 6-methyl-3,7-dihydro-2H-1,4-oxazepine-4-carboxylate;tert-butyl 6-oxo-1,4-oxazepane-4-carboxylate
CID 162217455
tert-butyl 4,6-dioxo-1,2-dithia-5,8-diazaspiro[2.5]octane-8-carboxylate
CID 90205644
tert-butyl 2-oxa-5-azaspiro[3.4]octane-5-carboxylate
CID 54758971
tert-butyl 2-methyl-4-oxo-2-phenylpyrrolidine-1-carboxylate
CID 86605055
tert-butyl 6-ethynyl-6-methyl-1-azaspiro[3.3]heptane-1-carboxylate
CID 170917651
tert-butyl 3,5-dioxopiperidine-1-carboxylate;hydrochloride
CID 170354095
tert-butyl 3-amino-3-ethynylazetidine-1-carboxylate
CID 165463669
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid
CID 22309142
tert-butyl 6-methylidene-1,4-oxazepane-4-carboxylate
CID 21064050

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-diethynyl-6-oxo-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl 3,3-diethynyl-6-oxo-1,4-oxazepane-4-carboxylate (CID 149092417) is tert-butyl 3,3-diethynyl-6-oxo-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl 3,3-diethynyl-6-oxo-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl 3,3-diethynyl-6-oxo-1,4-oxazepane-4-carboxylate is C#CC1(C#C)COCC(=O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3,3-diethynyl-6-oxo-1,4-oxazepane-4-carboxylate?
The InChIKey is QSQPGTRVRAHAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-6-14(7-2)10-18-9-11(16)8-15(14)12(17)19-13(3,4)5/h1-2H,8-10H2,3-5H3.
What are the key properties of tert-butyl 3,3-diethynyl-6-oxo-1,4-oxazepane-4-carboxylate?
tert-butyl 3,3-diethynyl-6-oxo-1,4-oxazepane-4-carboxylate has a molecular weight of 263.29 g/mol, XLogP of 0.83, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-diethynyl-6-oxo-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 149092417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).