tert-butyl 5-[2-methanimidoyl-3-(methylamino)phenyl]-2,3-dihydro-1,4-oxazine-4-carboxylate

C17H23N3O3 — CID 123415692

IUPACtert-butyl 5-[2-methanimidoyl-3-(methylamino)phenyl]-2,3-dihydro-1,4-oxazine-4-carboxylate
SMILES[H]/N=C/c1c(NC)cccc1C1=COCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23N3O3/c1-17(2,3)23-16(21)20-8-9-22-11-15(20)12-6-5-7-14(19-4)13(12)10-18/h5-7,10-11,18-19H,8-9H2,1-4H3/b18-10+
InChIKeyCFSGDSAZOMGACG-VCHYOVAHSA-N
MW317.39 g/mol
LogP3.29
Rot. Bonds3

About tert-butyl 5-[2-methanimidoyl-3-(methylamino)phenyl]-2,3-dihydro-1,4-oxazine-4-carboxylate

tert-butyl 5-[2-methanimidoyl-3-(methylamino)phenyl]-2,3-dihydro-1,4-oxazine-4-carboxylate (PubChem CID 123415692) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is tert-butyl 5-[2-methanimidoyl-3-(methylamino)phenyl]-2,3-dihydro-1,4-oxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-methanimidoyl-3-(methylamino)phenyl]-2,3-dihydro-1,4-oxazine-4-carboxylate
PubChem CID123415692
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Nametert-butyl 5-[2-methanimidoyl-3-(methylamino)phenyl]-2,3-dihydro-1,4-oxazine-4-carboxylate
SMILES[H]/N=C/c1c(NC)cccc1C1=COCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23N3O3/c1-17(2,3)23-16(21)20-8-9-22-11-15(20)12-6-5-7-14(19-4)13(12)10-18/h5-7,10-11,18-19H,8-9H2,1-4H3/b18-10+
InChIKeyCFSGDSAZOMGACG-VCHYOVAHSA-N
XLogP3.29
TPSA74.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-(4-phenoxyphenyl)-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 86680675
tert-butyl 4-[2-ethenyl-3-(methylamino)phenyl]piperazine-1-carboxylate
CID 142109565
tert-butyl 5-(2-cyanoacetyl)-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 163437979
2-O-tert-butyl 1-O-methyl 5-(methylamino)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 156571981
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 4-oxospiro[2H-quinoline-3,2'-oxirane]-1-carboxylate
CID 138963331
tert-butyl 8-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 156832114
tert-butyl (2Z)-2-(2-methoxy-2-oxoethylidene)azetidine-1-carboxylate
CID 142783710
tert-butyl 7-formamido-2,3-dihydroindole-1-carboxylate
CID 168654459
tert-butyl 4-(2-methyl-3-morpholin-4-ylphenyl)piperazine-1-carboxylate
CID 24824159
tert-butyl 7-[(2-cyanoacetyl)amino]-2,3-dihydroindole-1-carboxylate
CID 168520980

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-methanimidoyl-3-(methylamino)phenyl]-2,3-dihydro-1,4-oxazine-4-carboxylate?
The IUPAC name of tert-butyl 5-[2-methanimidoyl-3-(methylamino)phenyl]-2,3-dihydro-1,4-oxazine-4-carboxylate (CID 123415692) is tert-butyl 5-[2-methanimidoyl-3-(methylamino)phenyl]-2,3-dihydro-1,4-oxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-methanimidoyl-3-(methylamino)phenyl]-2,3-dihydro-1,4-oxazine-4-carboxylate?
The canonical SMILES for tert-butyl 5-[2-methanimidoyl-3-(methylamino)phenyl]-2,3-dihydro-1,4-oxazine-4-carboxylate is [H]/N=C/c1c(NC)cccc1C1=COCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-[2-methanimidoyl-3-(methylamino)phenyl]-2,3-dihydro-1,4-oxazine-4-carboxylate?
The InChIKey is CFSGDSAZOMGACG-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-17(2,3)23-16(21)20-8-9-22-11-15(20)12-6-5-7-14(19-4)13(12)10-18/h5-7,10-11,18-19H,8-9H2,1-4H3/b18-10+.
What are the key properties of tert-butyl 5-[2-methanimidoyl-3-(methylamino)phenyl]-2,3-dihydro-1,4-oxazine-4-carboxylate?
tert-butyl 5-[2-methanimidoyl-3-(methylamino)phenyl]-2,3-dihydro-1,4-oxazine-4-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-methanimidoyl-3-(methylamino)phenyl]-2,3-dihydro-1,4-oxazine-4-carboxylate is sourced from PubChem (CID 123415692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).