tert-butyl 5-(4-phenoxyphenyl)-2,3-dihydro-1,4-oxazine-4-carboxylate

C21H23NO4 — CID 86680675

IUPACtert-butyl 5-(4-phenoxyphenyl)-2,3-dihydro-1,4-oxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC=C1c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H23NO4/c1-21(2,3)26-20(23)22-13-14-24-15-19(22)16-9-11-18(12-10-16)25-17-7-5-4-6-8-17/h4-12,15H,13-14H2,1-3H3
InChIKeyWJRCTZPFZFUOHB-UHFFFAOYSA-N
MW353.42 g/mol
LogP5.04
Rot. Bonds3

About tert-butyl 5-(4-phenoxyphenyl)-2,3-dihydro-1,4-oxazine-4-carboxylate

tert-butyl 5-(4-phenoxyphenyl)-2,3-dihydro-1,4-oxazine-4-carboxylate (PubChem CID 86680675) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is tert-butyl 5-(4-phenoxyphenyl)-2,3-dihydro-1,4-oxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4-phenoxyphenyl)-2,3-dihydro-1,4-oxazine-4-carboxylate
PubChem CID86680675
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Nametert-butyl 5-(4-phenoxyphenyl)-2,3-dihydro-1,4-oxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC=C1c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H23NO4/c1-21(2,3)26-20(23)22-13-14-24-15-19(22)16-9-11-18(12-10-16)25-17-7-5-4-6-8-17/h4-12,15H,13-14H2,1-3H3
InChIKeyWJRCTZPFZFUOHB-UHFFFAOYSA-N
XLogP5.04
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.42
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 5-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-pyridinyl]-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 147846858
tert-butyl 5-(3-chloro-5-cyanophenyl)-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 171499313
tert-butyl 2,6-diphenyl-4H-pyridine-1-carboxylate
CID 11858652
tert-butyl 6-(4-methoxyphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 25171336
tert-butyl 5-(2-cyanoacetyl)-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 163437979
tert-butyl 5-[2-methanimidoyl-3-(methylamino)phenyl]-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 123415692
tert-butyl 2-phenoxy-1,3-oxazolidine-3-carboxylate
CID 90383959
tert-butyl (2S)-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70174711
tert-butyl 2-[[4-(4-phenylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001108
tert-butyl (3R)-4-(4-phenoxyphenyl)sulfonyl-3-(4-phenylphenyl)piperazine-1-carboxylate
CID 98086343
tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 69003420
tert-butyl 4-[(4-phenoxybenzoyl)amino]piperidine-1-carboxylate
CID 55985531

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-phenoxyphenyl)-2,3-dihydro-1,4-oxazine-4-carboxylate?
The IUPAC name of tert-butyl 5-(4-phenoxyphenyl)-2,3-dihydro-1,4-oxazine-4-carboxylate (CID 86680675) is tert-butyl 5-(4-phenoxyphenyl)-2,3-dihydro-1,4-oxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 5-(4-phenoxyphenyl)-2,3-dihydro-1,4-oxazine-4-carboxylate?
The canonical SMILES for tert-butyl 5-(4-phenoxyphenyl)-2,3-dihydro-1,4-oxazine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC=C1c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of tert-butyl 5-(4-phenoxyphenyl)-2,3-dihydro-1,4-oxazine-4-carboxylate?
The InChIKey is WJRCTZPFZFUOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-21(2,3)26-20(23)22-13-14-24-15-19(22)16-9-11-18(12-10-16)25-17-7-5-4-6-8-17/h4-12,15H,13-14H2,1-3H3.
What are the key properties of tert-butyl 5-(4-phenoxyphenyl)-2,3-dihydro-1,4-oxazine-4-carboxylate?
tert-butyl 5-(4-phenoxyphenyl)-2,3-dihydro-1,4-oxazine-4-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-phenoxyphenyl)-2,3-dihydro-1,4-oxazine-4-carboxylate is sourced from PubChem (CID 86680675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).