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

C12H16N2O4 — CID 163437979

IUPACtert-butyl 5-(2-cyanoacetyl)-2,3-dihydro-1,4-oxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC=C1C(=O)CC#N
InChIInChI=1S/C12H16N2O4/c1-12(2,3)18-11(16)14-6-7-17-8-9(14)10(15)4-5-13/h8H,4,6-7H2,1-3H3
InChIKeyAWCZCWQUBKJTRC-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.58
Rot. Bonds2

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

tert-butyl 5-(2-cyanoacetyl)-2,3-dihydro-1,4-oxazine-4-carboxylate (PubChem CID 163437979) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is tert-butyl 5-(2-cyanoacetyl)-2,3-dihydro-1,4-oxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(2-cyanoacetyl)-2,3-dihydro-1,4-oxazine-4-carboxylate
PubChem CID163437979
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Nametert-butyl 5-(2-cyanoacetyl)-2,3-dihydro-1,4-oxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC=C1C(=O)CC#N
InChIInChI=1S/C12H16N2O4/c1-12(2,3)18-11(16)14-6-7-17-8-9(14)10(15)4-5-13/h8H,4,6-7H2,1-3H3
InChIKeyAWCZCWQUBKJTRC-UHFFFAOYSA-N
XLogP1.58
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 5-(3-chloro-5-cyanophenyl)-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 171499313
tert-butyl 5-(4-phenoxyphenyl)-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 86680675
tert-butyl 3-(2-cyanoacetyl)morpholine-4-carboxylate
CID 76668092
tert-butyl 4-(1-amino-2-cyanoethylidene)piperidine-1-carboxylate
CID 91417206
tert-butyl 4-methyl-6-propanoyl-2,3-dihydropyrazine-1-carboxylate
CID 102329527
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 6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 117046424
tert-butyl 5-[2-methanimidoyl-3-(methylamino)phenyl]-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 123415692
tert-butyl 7-[(2-cyanoacetyl)amino]-2,3-dihydroindole-1-carboxylate
CID 168520980
tert-butyl (2S)-2-(2-cyanoacetyl)pyrrolidine-1-carboxylate
CID 73424848
tert-butyl 2-[4-(2-cyanoacetyl)-3-methoxyphenyl]morpholine-4-carboxylate
CID 123778325
ditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate
CID 71305475

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2-cyanoacetyl)-2,3-dihydro-1,4-oxazine-4-carboxylate?
The IUPAC name of tert-butyl 5-(2-cyanoacetyl)-2,3-dihydro-1,4-oxazine-4-carboxylate (CID 163437979) is tert-butyl 5-(2-cyanoacetyl)-2,3-dihydro-1,4-oxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 5-(2-cyanoacetyl)-2,3-dihydro-1,4-oxazine-4-carboxylate?
The canonical SMILES for tert-butyl 5-(2-cyanoacetyl)-2,3-dihydro-1,4-oxazine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC=C1C(=O)CC#N.
What is the InChIKey of tert-butyl 5-(2-cyanoacetyl)-2,3-dihydro-1,4-oxazine-4-carboxylate?
The InChIKey is AWCZCWQUBKJTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-12(2,3)18-11(16)14-6-7-17-8-9(14)10(15)4-5-13/h8H,4,6-7H2,1-3H3.
What are the key properties of tert-butyl 5-(2-cyanoacetyl)-2,3-dihydro-1,4-oxazine-4-carboxylate?
tert-butyl 5-(2-cyanoacetyl)-2,3-dihydro-1,4-oxazine-4-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2-cyanoacetyl)-2,3-dihydro-1,4-oxazine-4-carboxylate is sourced from PubChem (CID 163437979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).