tert-butyl 8-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate

C17H21NO4 — CID 156832114

IUPACtert-butyl 8-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCC(=O)/C=C/c1cccc2c1OCCN2C(=O)OC(C)(C)C
InChIInChI=1S/C17H21NO4/c1-12(19)8-9-13-6-5-7-14-15(13)21-11-10-18(14)16(20)22-17(2,3)4/h5-9H,10-11H2,1-4H3/b9-8+
InChIKeyWTVUJTNVEMTSGQ-CMDGGOBGSA-N
MW303.36 g/mol
LogP3.42
Rot. Bonds2

About tert-butyl 8-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate

tert-butyl 8-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate (PubChem CID 156832114) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is tert-butyl 8-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
PubChem CID156832114
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Nametert-butyl 8-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCC(=O)/C=C/c1cccc2c1OCCN2C(=O)OC(C)(C)C
InChIInChI=1S/C17H21NO4/c1-12(19)8-9-13-6-5-7-14-15(13)21-11-10-18(14)16(20)22-17(2,3)4/h5-9H,10-11H2,1-4H3/b9-8+
InChIKeyWTVUJTNVEMTSGQ-CMDGGOBGSA-N
XLogP3.42
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 ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 8-bromo-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 83773515
tert-butyl 6-amino-8-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 59261180
tert-butyl 7-prop-1-en-2-yl-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 165340726
tert-butyl 7-formyl-2,3-dihydroindole-1-carboxylate
CID 1481360
tert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate
CID 59261166
4-(3-methoxy-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 103019172
tert-butyl 6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 117046424
tert-butyl 5-acetyl-4-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 117046442
ethane;4-[2-(3-oxobut-1-enyl)phenyl]but-3-en-2-one
CID 91253043
2-methylhexan-2-yl 9-bromo-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate
CID 123248882
4-(1,3-benzodioxol-4-yl)but-3-en-2-one
CID 54504381
tert-butyl 3-(8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)azetidine-1-carboxylate;ethane
CID 142381656

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The IUPAC name of tert-butyl 8-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate (CID 156832114) is tert-butyl 8-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 8-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The canonical SMILES for tert-butyl 8-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate is CC(=O)/C=C/c1cccc2c1OCCN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 8-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The InChIKey is WTVUJTNVEMTSGQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H21NO4/c1-12(19)8-9-13-6-5-7-14-15(13)21-11-10-18(14)16(20)22-17(2,3)4/h5-9H,10-11H2,1-4H3/b9-8+.
What are the key properties of tert-butyl 8-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
tert-butyl 8-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 156832114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).