tert-butyl 6,7-bis(ethenyl)-3,5-dimethyl-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate

C16H25NO3 — CID 145134106

IUPACtert-butyl 6,7-bis(ethenyl)-3,5-dimethyl-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate
SMILESC=CC1=C(C=C)C(C)N(C(=O)OC(C)(C)C)C(C)CO1
InChIInChI=1S/C16H25NO3/c1-8-13-12(4)17(15(18)20-16(5,6)7)11(3)10-19-14(13)9-2/h8-9,11-12H,1-2,10H2,3-7H3
InChIKeyQYBPCBUQSJVENN-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.66
Rot. Bonds2

About tert-butyl 6,7-bis(ethenyl)-3,5-dimethyl-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate

tert-butyl 6,7-bis(ethenyl)-3,5-dimethyl-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate (PubChem CID 145134106) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is tert-butyl 6,7-bis(ethenyl)-3,5-dimethyl-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6,7-bis(ethenyl)-3,5-dimethyl-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate
PubChem CID145134106
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nametert-butyl 6,7-bis(ethenyl)-3,5-dimethyl-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate
SMILESC=CC1=C(C=C)C(C)N(C(=O)OC(C)(C)C)C(C)CO1
InChIInChI=1S/C16H25NO3/c1-8-13-12(4)17(15(18)20-16(5,6)7)11(3)10-19-14(13)9-2/h8-9,11-12H,1-2,10H2,3-7H3
InChIKeyQYBPCBUQSJVENN-UHFFFAOYSA-N
XLogP3.66
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 6,7-bis(ethenyl)-3,5-dimethyl-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(2R,3E,4E)-3-ethylidene-5-methoxyhepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate
CID 88931674
tert-butyl N-[(2R,3E,4Z)-3-ethylidenehepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate
CID 88931717
tert-butyl N-[(2R,3E,4E)-3-ethylidene-5-methoxy-6-methylhepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate
CID 88931828
tert-butyl N-(3-ethylidene-5-methoxy-6-methylhepta-4,6-dien-2-yl)-N-[2-(2-methylpropoxy)butyl]carbamate
CID 123141901
tert-butyl N-(3-ethylidene-5-methoxyhepta-4,6-dien-2-yl)-N-[2-(2-methylprop-2-enoxy)butyl]carbamate
CID 123756403
Tert-butyl 6-(3-methylpent-2-en-2-yl)-5-prop-1-enyl-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 123988639
tert-butyl 6-[(E)-3-methylpent-2-en-2-yl]-5-[(Z)-prop-1-enyl]-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 130373295
tert-butyl 2-[[(2E,4Z,7E)-5-ethenyldeca-2,4,7,9-tetraen-3-yl]oxymethyl]azetidine-1-carboxylate
CID 143976838
tert-butyl 2-[[(2E,4Z)-5-ethenylnona-2,4,8-trien-3-yl]oxymethyl]azetidine-1-carboxylate
CID 143976853
tert-butyl 2-[[(2E,4Z)-5-ethenylocta-2,4,7-trien-3-yl]oxymethyl]azetidine-1-carboxylate
CID 143976949
tert-butyl 3,5-dimethyl-6,7-bis[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane
CID 145134010
tert-butyl 6,7-bis(ethenyl)-3,5-dimethyl-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane
CID 145134105

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6,7-bis(ethenyl)-3,5-dimethyl-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate?
The IUPAC name of tert-butyl 6,7-bis(ethenyl)-3,5-dimethyl-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate (CID 145134106) is tert-butyl 6,7-bis(ethenyl)-3,5-dimethyl-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 6,7-bis(ethenyl)-3,5-dimethyl-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate?
The canonical SMILES for tert-butyl 6,7-bis(ethenyl)-3,5-dimethyl-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate is C=CC1=C(C=C)C(C)N(C(=O)OC(C)(C)C)C(C)CO1.
What is the InChIKey of tert-butyl 6,7-bis(ethenyl)-3,5-dimethyl-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate?
The InChIKey is QYBPCBUQSJVENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-8-13-12(4)17(15(18)20-16(5,6)7)11(3)10-19-14(13)9-2/h8-9,11-12H,1-2,10H2,3-7H3.
What are the key properties of tert-butyl 6,7-bis(ethenyl)-3,5-dimethyl-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate?
tert-butyl 6,7-bis(ethenyl)-3,5-dimethyl-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate has a molecular weight of 279.38 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6,7-bis(ethenyl)-3,5-dimethyl-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate is sourced from PubChem (CID 145134106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).