tert-butyl 6-ethenyl-7-[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane

C17H29NO3 — CID 145208779

IUPACtert-butyl 6-ethenyl-7-[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane
SMILESC=CC1=C(/C=C\C)OCCN(C(=O)OC(C)(C)C)C1.CC
InChIInChI=1S/C15H23NO3.C2H6/c1-6-8-13-12(7-2)11-16(9-10-18-13)14(17)19-15(3,4)5;1-2/h6-8H,2,9-11H2,1,3-5H3;1-2H3/b8-6-;
InChIKeyYSJYSLPJGQJJIX-PHZXCRFESA-N
MW295.42 g/mol
LogP4.30
Rot. Bonds2

About tert-butyl 6-ethenyl-7-[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane

tert-butyl 6-ethenyl-7-[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane (PubChem CID 145208779) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is tert-butyl 6-ethenyl-7-[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 6-ethenyl-7-[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane
PubChem CID145208779
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Nametert-butyl 6-ethenyl-7-[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane
SMILESC=CC1=C(/C=C\C)OCCN(C(=O)OC(C)(C)C)C1.CC
InChIInChI=1S/C15H23NO3.C2H6/c1-6-8-13-12(7-2)11-16(9-10-18-13)14(17)19-15(3,4)5;1-2/h6-8H,2,9-11H2,1,3-5H3;1-2H3/b8-6-;
InChIKeyYSJYSLPJGQJJIX-PHZXCRFESA-N
XLogP4.30
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 6-ethenyl-7-[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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 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
tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate;ethane
CID 145470364
strontium;tert-butyl (6Z)-6-ethylidene-7-methanidylidene-1,4-oxazepane-4-carboxylate;carbanide
CID 145470366
tert-butyl (6Z,7E)-7-ethylidene-6-propylidene-1,4-oxazepane-4-carboxylate;ethane
CID 145470374
tert-butyl (6Z,7E)-7-ethylidene-6-prop-2-enylidene-1,4-oxazepane-4-carboxylate;ethane
CID 145470376
tert-butyl N-ethyl-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane
CID 145472785
tert-butyl N-[(2E)-2-ethenylpenta-2,4-dienyl]-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane
CID 145472795
tert-butyl 3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]oxyazetidine-1-carboxylate
CID 156033356
tert-butyl 7-[(1E)-2-bromobuta-1,3-dienyl]-2,2,6-trimethyl-3,5-dihydro-1,4-oxazepine-4-carboxylate
CID 156097676

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-ethenyl-7-[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane?
The IUPAC name of tert-butyl 6-ethenyl-7-[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane (CID 145208779) is tert-butyl 6-ethenyl-7-[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane.
What is the SMILES notation for tert-butyl 6-ethenyl-7-[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane?
The canonical SMILES for tert-butyl 6-ethenyl-7-[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane is C=CC1=C(/C=C\C)OCCN(C(=O)OC(C)(C)C)C1.CC.
What is the InChIKey of tert-butyl 6-ethenyl-7-[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane?
The InChIKey is YSJYSLPJGQJJIX-PHZXCRFESA-N. The full InChI is InChI=1S/C15H23NO3.C2H6/c1-6-8-13-12(7-2)11-16(9-10-18-13)14(17)19-15(3,4)5;1-2/h6-8H,2,9-11H2,1,3-5H3;1-2H3/b8-6-;.
What are the key properties of tert-butyl 6-ethenyl-7-[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane?
tert-butyl 6-ethenyl-7-[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane has a molecular weight of 295.42 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-ethenyl-7-[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane is sourced from PubChem (CID 145208779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).