tert-butyl 3-formyl-2-methyl-5,6-dihydropyrazolo[3,4-b][1,4]oxazine-4-carboxylate

C12H17N3O4 — CID 178201145

IUPACtert-butyl 3-formyl-2-methyl-5,6-dihydropyrazolo[3,4-b][1,4]oxazine-4-carboxylate
SMILESCn1nc2c(c1C=O)N(C(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C12H17N3O4/c1-12(2,3)19-11(17)15-5-6-18-10-9(15)8(7-16)14(4)13-10/h7H,5-6H2,1-4H3
InChIKeyFCJYIZXNBQGKRV-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.37
Rot. Bonds1

About tert-butyl 3-formyl-2-methyl-5,6-dihydropyrazolo[3,4-b][1,4]oxazine-4-carboxylate

tert-butyl 3-formyl-2-methyl-5,6-dihydropyrazolo[3,4-b][1,4]oxazine-4-carboxylate (PubChem CID 178201145) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is tert-butyl 3-formyl-2-methyl-5,6-dihydropyrazolo[3,4-b][1,4]oxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-formyl-2-methyl-5,6-dihydropyrazolo[3,4-b][1,4]oxazine-4-carboxylate
PubChem CID178201145
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Nametert-butyl 3-formyl-2-methyl-5,6-dihydropyrazolo[3,4-b][1,4]oxazine-4-carboxylate
SMILESCn1nc2c(c1C=O)N(C(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C12H17N3O4/c1-12(2,3)19-11(17)15-5-6-18-10-9(15)8(7-16)14(4)13-10/h7H,5-6H2,1-4H3
InChIKeyFCJYIZXNBQGKRV-UHFFFAOYSA-N
XLogP1.37
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 7-bromo-8-iodo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 177197850
tert-butyl 6-(2-bromoacetyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 164842732
tert-butyl 6-bromo-5-methyl-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 172993096
tert-butyl 2,4-dichloro-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate
CID 142478107
tert-butyl 7-[(4-methoxyphenyl)methylamino]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 171622166
tert-butyl 7-formyl-2,3-dihydroindole-1-carboxylate
CID 1481360
tert-butyl 8-bromo-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 83773515
tert-butyl 7-iodo-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate
CID 46737977
tert-butyl 7-amino-2,3-dihydropyrido[4,3-b][1,4]oxazine-4-carboxylate
CID 171618611
tert-butyl 7-(3-amino-7-bromo-8-chloroisoquinolin-6-yl)-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 146463492
tert-butyl 5-formyl-4-propan-2-yl-2,3-dihydropyrrole-1-carboxylate
CID 123425899
tert-butyl 3-amino-5,6-dihydropyrrolo[2,3-d][1,2]oxazole-4-carboxylate
CID 82391666

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-formyl-2-methyl-5,6-dihydropyrazolo[3,4-b][1,4]oxazine-4-carboxylate?
The IUPAC name of tert-butyl 3-formyl-2-methyl-5,6-dihydropyrazolo[3,4-b][1,4]oxazine-4-carboxylate (CID 178201145) is tert-butyl 3-formyl-2-methyl-5,6-dihydropyrazolo[3,4-b][1,4]oxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-formyl-2-methyl-5,6-dihydropyrazolo[3,4-b][1,4]oxazine-4-carboxylate?
The canonical SMILES for tert-butyl 3-formyl-2-methyl-5,6-dihydropyrazolo[3,4-b][1,4]oxazine-4-carboxylate is Cn1nc2c(c1C=O)N(C(=O)OC(C)(C)C)CCO2.
What is the InChIKey of tert-butyl 3-formyl-2-methyl-5,6-dihydropyrazolo[3,4-b][1,4]oxazine-4-carboxylate?
The InChIKey is FCJYIZXNBQGKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-12(2,3)19-11(17)15-5-6-18-10-9(15)8(7-16)14(4)13-10/h7H,5-6H2,1-4H3.
What are the key properties of tert-butyl 3-formyl-2-methyl-5,6-dihydropyrazolo[3,4-b][1,4]oxazine-4-carboxylate?
tert-butyl 3-formyl-2-methyl-5,6-dihydropyrazolo[3,4-b][1,4]oxazine-4-carboxylate has a molecular weight of 267.28 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-formyl-2-methyl-5,6-dihydropyrazolo[3,4-b][1,4]oxazine-4-carboxylate is sourced from PubChem (CID 178201145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).