tert-butyl 7-[(E)-3-oxoprop-1-enyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

C17H21NO4 — CID 88950584

IUPACtert-butyl 7-[(E)-3-oxoprop-1-enyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2ccc(/C=C/C=O)cc2C1
InChIInChI=1S/C17H21NO4/c1-17(2,3)22-16(20)18-8-10-21-15-7-6-13(5-4-9-19)11-14(15)12-18/h4-7,9,11H,8,10,12H2,1-3H3/b5-4+
InChIKeyOUPHVWSNBWEJRD-SNAWJCMRSA-N
MW303.36 g/mol
LogP3.03
Rot. Bonds2

About tert-butyl 7-[(E)-3-oxoprop-1-enyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

tert-butyl 7-[(E)-3-oxoprop-1-enyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (PubChem CID 88950584) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is tert-butyl 7-[(E)-3-oxoprop-1-enyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(E)-3-oxoprop-1-enyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
PubChem CID88950584
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Nametert-butyl 7-[(E)-3-oxoprop-1-enyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2ccc(/C=C/C=O)cc2C1
InChIInChI=1S/C17H21NO4/c1-17(2,3)22-16(20)18-8-10-21-15-7-6-13(5-4-9-19)11-14(15)12-18/h4-7,9,11H,8,10,12H2,1-3H3/b5-4+
InChIKeyOUPHVWSNBWEJRD-SNAWJCMRSA-N
XLogP3.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl 7-formyl-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 86222905
tert-butyl 7-(2-chloroacetyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 86648172
tert-butyl 8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 59403455
tert-butyl 8-[ethyl(methyl)amino]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578129
tert-butyl 6-[(E)-2-formyloxyethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 135209352
tert-butyl 9-bromo-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carboxylate
CID 122439233
tert-butyl 4-[4-[(E)-3-oxoprop-1-enyl]phenoxy]piperidine-1-carboxylate
CID 142898406
tert-butyl 1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate
CID 154336197
tert-butyl 7-formyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58277799
tert-butyl 4-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58495046
tert-butyl 6-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578670
15-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid
CID 155992414

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(E)-3-oxoprop-1-enyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The IUPAC name of tert-butyl 7-[(E)-3-oxoprop-1-enyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (CID 88950584) is tert-butyl 7-[(E)-3-oxoprop-1-enyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 7-[(E)-3-oxoprop-1-enyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The canonical SMILES for tert-butyl 7-[(E)-3-oxoprop-1-enyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is CC(C)(C)OC(=O)N1CCOc2ccc(/C=C/C=O)cc2C1.
What is the InChIKey of tert-butyl 7-[(E)-3-oxoprop-1-enyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The InChIKey is OUPHVWSNBWEJRD-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H21NO4/c1-17(2,3)22-16(20)18-8-10-21-15-7-6-13(5-4-9-19)11-14(15)12-18/h4-7,9,11H,8,10,12H2,1-3H3/b5-4+.
What are the key properties of tert-butyl 7-[(E)-3-oxoprop-1-enyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
tert-butyl 7-[(E)-3-oxoprop-1-enyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(E)-3-oxoprop-1-enyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is sourced from PubChem (CID 88950584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).