tert-butyl (3S)-3-benzyl-2-oxo-5-prop-2-enyl-3H-1,4-oxazine-4-carboxylate

C19H23NO4 — CID 57293423

IUPACtert-butyl (3S)-3-benzyl-2-oxo-5-prop-2-enyl-3H-1,4-oxazine-4-carboxylate
SMILESC=CCC1=COC(=O)[C@H](Cc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H23NO4/c1-5-9-15-13-23-17(21)16(12-14-10-7-6-8-11-14)20(15)18(22)24-19(2,3)4/h5-8,10-11,13,16H,1,9,12H2,2-4H3/t16-/m0/s1
InChIKeyCLZOMPNASHCBBB-INIZCTEOSA-N
MW329.40 g/mol
LogP3.81
Rot. Bonds4

About tert-butyl (3S)-3-benzyl-2-oxo-5-prop-2-enyl-3H-1,4-oxazine-4-carboxylate

tert-butyl (3S)-3-benzyl-2-oxo-5-prop-2-enyl-3H-1,4-oxazine-4-carboxylate (PubChem CID 57293423) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is tert-butyl (3S)-3-benzyl-2-oxo-5-prop-2-enyl-3H-1,4-oxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-benzyl-2-oxo-5-prop-2-enyl-3H-1,4-oxazine-4-carboxylate
PubChem CID57293423
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Nametert-butyl (3S)-3-benzyl-2-oxo-5-prop-2-enyl-3H-1,4-oxazine-4-carboxylate
SMILESC=CCC1=COC(=O)[C@H](Cc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H23NO4/c1-5-9-15-13-23-17(21)16(12-14-10-7-6-8-11-14)20(15)18(22)24-19(2,3)4/h5-8,10-11,13,16H,1,9,12H2,2-4H3/t16-/m0/s1
InChIKeyCLZOMPNASHCBBB-INIZCTEOSA-N
XLogP3.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4S,5S)-4-benzyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate
CID 10949461
tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate
CID 95898027
tert-butyl (4S,5S)-4-benzyl-5-(hydroxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylate
CID 139809811
tert-butyl (3S,5R)-5-benzyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 71573510
tert-butyl (3R,5R)-5-benzyl-3-ethenyl-1,2-oxazolidine-2-carboxylate
CID 122214481
tert-butyl (2S)-2-benzyl-3-hydroxy-5-oxo-4-propanoyl-2H-pyrrole-1-carboxylate
CID 155538449
tert-butyl (2S)-2-benzyl-3-(naphthalen-1-ylmethoxy)-5-oxo-2H-pyrrole-1-carboxylate
CID 137492019
tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate
CID 131964031
tert-butyl (2S)-3-[(4-acetyloxyphenyl)methoxy]-2-benzyl-5-oxo-2H-pyrrole-1-carboxylate
CID 137492075
tert-butyl (2S,5R)-2-benzyl-5-ethyl-3-oxopyrrolidine-1-carboxylate
CID 59614349
tert-butyl 5-oxo-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 175668395
tert-butyl 5-benzyl-3-(2-ethoxy-1-fluoro-2-oxoethyl)-2,4-dioxoimidazolidine-1-carboxylate
CID 102237352

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-benzyl-2-oxo-5-prop-2-enyl-3H-1,4-oxazine-4-carboxylate?
The IUPAC name of tert-butyl (3S)-3-benzyl-2-oxo-5-prop-2-enyl-3H-1,4-oxazine-4-carboxylate (CID 57293423) is tert-butyl (3S)-3-benzyl-2-oxo-5-prop-2-enyl-3H-1,4-oxazine-4-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-benzyl-2-oxo-5-prop-2-enyl-3H-1,4-oxazine-4-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-benzyl-2-oxo-5-prop-2-enyl-3H-1,4-oxazine-4-carboxylate is C=CCC1=COC(=O)[C@H](Cc2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-benzyl-2-oxo-5-prop-2-enyl-3H-1,4-oxazine-4-carboxylate?
The InChIKey is CLZOMPNASHCBBB-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23NO4/c1-5-9-15-13-23-17(21)16(12-14-10-7-6-8-11-14)20(15)18(22)24-19(2,3)4/h5-8,10-11,13,16H,1,9,12H2,2-4H3/t16-/m0/s1.
What are the key properties of tert-butyl (3S)-3-benzyl-2-oxo-5-prop-2-enyl-3H-1,4-oxazine-4-carboxylate?
tert-butyl (3S)-3-benzyl-2-oxo-5-prop-2-enyl-3H-1,4-oxazine-4-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-benzyl-2-oxo-5-prop-2-enyl-3H-1,4-oxazine-4-carboxylate is sourced from PubChem (CID 57293423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).