[1-[(6R)-3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-2,2-dimethylpropyl] carbamate

C12H18BrN3O3 — CID 146571431

IUPAC[1-[(6R)-3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-2,2-dimethylpropyl] carbamate
SMILESCC(C)(C)C(OC(N)=O)[C@H]1COc2c(Br)cnn2C1
InChIInChI=1S/C12H18BrN3O3/c1-12(2,3)9(19-11(14)17)7-5-16-10(18-6-7)8(13)4-15-16/h4,7,9H,5-6H2,1-3H3,(H2,14,17)/t7-,9?/m1/s1
InChIKeyRCLKHKDYNCXJAO-YOXFSPIKSA-N
MW332.20 g/mol
LogP2.16
Rot. Bonds2

About [1-[(6R)-3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-2,2-dimethylpropyl] carbamate

[1-[(6R)-3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-2,2-dimethylpropyl] carbamate (PubChem CID 146571431) has the molecular formula C12H18BrN3O3 and a molecular weight of 332.20 g/mol. Its IUPAC name is [1-[(6R)-3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-2,2-dimethylpropyl] carbamate.

Molecular Properties

Compound Name[1-[(6R)-3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-2,2-dimethylpropyl] carbamate
PubChem CID146571431
Molecular FormulaC12H18BrN3O3
Molecular Weight332.20 g/mol
Exact Mass331.05
IUPAC Name[1-[(6R)-3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-2,2-dimethylpropyl] carbamate
SMILESCC(C)(C)C(OC(N)=O)[C@H]1COc2c(Br)cnn2C1
InChIInChI=1S/C12H18BrN3O3/c1-12(2,3)9(19-11(14)17)7-5-16-10(18-6-7)8(13)4-15-16/h4,7,9H,5-6H2,1-3H3,(H2,14,17)/t7-,9?/m1/s1
InChIKeyRCLKHKDYNCXJAO-YOXFSPIKSA-N
XLogP2.16
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(6R)-3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-2,2-dimethylpropyl] carbamate?
The IUPAC name of [1-[(6R)-3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-2,2-dimethylpropyl] carbamate (CID 146571431) is [1-[(6R)-3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-2,2-dimethylpropyl] carbamate.
What is the SMILES notation for [1-[(6R)-3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-2,2-dimethylpropyl] carbamate?
The canonical SMILES for [1-[(6R)-3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-2,2-dimethylpropyl] carbamate is CC(C)(C)C(OC(N)=O)[C@H]1COc2c(Br)cnn2C1.
What is the InChIKey of [1-[(6R)-3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-2,2-dimethylpropyl] carbamate?
The InChIKey is RCLKHKDYNCXJAO-YOXFSPIKSA-N. The full InChI is InChI=1S/C12H18BrN3O3/c1-12(2,3)9(19-11(14)17)7-5-16-10(18-6-7)8(13)4-15-16/h4,7,9H,5-6H2,1-3H3,(H2,14,17)/t7-,9?/m1/s1.
What are the key properties of [1-[(6R)-3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-2,2-dimethylpropyl] carbamate?
[1-[(6R)-3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-2,2-dimethylpropyl] carbamate has a molecular weight of 332.20 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(6R)-3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-2,2-dimethylpropyl] carbamate is sourced from PubChem (CID 146571431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).