ethyl 2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate

C14H20BrN3O5 — CID 166939466

IUPACethyl 2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
SMILESCCOC(=O)c1c(Br)nn2c1OCC(NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H20BrN3O5/c1-5-21-12(19)9-10(15)17-18-6-8(7-22-11(9)18)16-13(20)23-14(2,3)4/h8H,5-7H2,1-4H3,(H,16,20)
InChIKeyXXNGRAQAMUBGIY-UHFFFAOYSA-N
MW390.23 g/mol
LogP2.11
Rot. Bonds3

About ethyl 2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate

ethyl 2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate (PubChem CID 166939466) has the molecular formula C14H20BrN3O5 and a molecular weight of 390.23 g/mol. Its IUPAC name is ethyl 2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
PubChem CID166939466
Molecular FormulaC14H20BrN3O5
Molecular Weight390.23 g/mol
Exact Mass389.06
IUPAC Nameethyl 2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
SMILESCCOC(=O)c1c(Br)nn2c1OCC(NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H20BrN3O5/c1-5-21-12(19)9-10(15)17-18-6-8(7-22-11(9)18)16-13(20)23-14(2,3)4/h8H,5-7H2,1-4H3,(H,16,20)
InChIKeyXXNGRAQAMUBGIY-UHFFFAOYSA-N
XLogP2.11
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate with MolForge

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Related Compounds

(6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfinate
CID 166904817
ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutylidene]butanoate
CID 153328584
tert-butyl N-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]carbamate
CID 102559562
ethyl 5-amino-2-cyclopropyl-3,6-difluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate
CID 151426829
ethyl 4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1H-imidazole-5-carboxylate
CID 142775413
ethyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 19386082
ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxyacetate
CID 138696066
ethyl 3,5-dibromo-1-methylpyrazole-4-carboxylate
CID 24799526
tert-butyl N-(1-propanoylazetidin-3-yl)carbamate
CID 163264454
ethyl 2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 141378603
ethyl (5S)-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 156696561
ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-oxoacetate
CID 23565296

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate?
The IUPAC name of ethyl 2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate (CID 166939466) is ethyl 2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate.
What is the SMILES notation for ethyl 2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate?
The canonical SMILES for ethyl 2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate is CCOC(=O)c1c(Br)nn2c1OCC(NC(=O)OC(C)(C)C)C2.
What is the InChIKey of ethyl 2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate?
The InChIKey is XXNGRAQAMUBGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O5/c1-5-21-12(19)9-10(15)17-18-6-8(7-22-11(9)18)16-13(20)23-14(2,3)4/h8H,5-7H2,1-4H3,(H,16,20).
What are the key properties of ethyl 2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate?
ethyl 2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate has a molecular weight of 390.23 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate is sourced from PubChem (CID 166939466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).