tert-butyl 7-iodo-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate

C12H15IN2O3 — CID 46737977

IUPACtert-butyl 7-iodo-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2cc(I)cnc21
InChIInChI=1S/C12H15IN2O3/c1-12(2,3)18-11(16)15-4-5-17-9-6-8(13)7-14-10(9)15/h6-7H,4-5H2,1-3H3
InChIKeyAJYLOKUCOHNRQT-UHFFFAOYSA-N
MW362.17 g/mol
LogP2.82
Rot. Bonds

About tert-butyl 7-iodo-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate

tert-butyl 7-iodo-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate (PubChem CID 46737977) has the molecular formula C12H15IN2O3 and a molecular weight of 362.17 g/mol. Its IUPAC name is tert-butyl 7-iodo-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-iodo-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate
PubChem CID46737977
Molecular FormulaC12H15IN2O3
Molecular Weight362.17 g/mol
Exact Mass362.01
IUPAC Nametert-butyl 7-iodo-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2cc(I)cnc21
InChIInChI=1S/C12H15IN2O3/c1-12(2,3)18-11(16)15-4-5-17-9-6-8(13)7-14-10(9)15/h6-7H,4-5H2,1-3H3
InChIKeyAJYLOKUCOHNRQT-UHFFFAOYSA-N
XLogP2.82
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.17
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 7-amino-2,3-dihydropyrido[4,3-b][1,4]oxazine-4-carboxylate
CID 171618611
tert-butyl 7-bromo-8-iodo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 177197850
tert-butyl 4-[4-(phenylcarbamoyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl]piperazine-1-carboxylate
CID 58346017
tert-butyl 6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 117046424
tert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate
CID 59261166
tert-butyl 7-prop-1-en-2-yl-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 165340726
tert-butyl 2,4-dichloro-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate
CID 142478107
tert-butyl 2-[[4-(phenylcarbamoyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carbonyl]amino]acetate
CID 58346279
tert-butyl 6-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 59174329
1-(7-bromo-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethanone;1-(7-isocyano-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethanone
CID 159529396
tert-butyl 6-bromo-5-methyl-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 172993096
7-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2-carboxylic acid
CID 167741125

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-iodo-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate?
The IUPAC name of tert-butyl 7-iodo-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate (CID 46737977) is tert-butyl 7-iodo-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 7-iodo-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate?
The canonical SMILES for tert-butyl 7-iodo-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate is CC(C)(C)OC(=O)N1CCOc2cc(I)cnc21.
What is the InChIKey of tert-butyl 7-iodo-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate?
The InChIKey is AJYLOKUCOHNRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN2O3/c1-12(2,3)18-11(16)15-4-5-17-9-6-8(13)7-14-10(9)15/h6-7H,4-5H2,1-3H3.
What are the key properties of tert-butyl 7-iodo-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate?
tert-butyl 7-iodo-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate has a molecular weight of 362.17 g/mol, XLogP of 2.82, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-iodo-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate is sourced from PubChem (CID 46737977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).