tert-butyl N-[(6S)-3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-(2-fluoroethyl)carbamate

C13H19BrFN3O3 — CID 160615215

IUPACtert-butyl N-[(6S)-3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-(2-fluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCF)[C@@H]1COc2c(Br)cnn2C1
InChIInChI=1S/C13H19BrFN3O3/c1-13(2,3)21-12(19)17(5-4-15)9-7-18-11(20-8-9)10(14)6-16-18/h6,9H,4-5,7-8H2,1-3H3/t9-/m0/s1
InChIKeyJSNDJEDZRLRCBP-VIFPVBQESA-N
MW364.22 g/mol
LogP2.61
Rot. Bonds3

About tert-butyl N-[(6S)-3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-(2-fluoroethyl)carbamate

tert-butyl N-[(6S)-3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-(2-fluoroethyl)carbamate (PubChem CID 160615215) has the molecular formula C13H19BrFN3O3 and a molecular weight of 364.22 g/mol. Its IUPAC name is tert-butyl N-[(6S)-3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-(2-fluoroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6S)-3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-(2-fluoroethyl)carbamate
PubChem CID160615215
Molecular FormulaC13H19BrFN3O3
Molecular Weight364.22 g/mol
Exact Mass363.06
IUPAC Nametert-butyl N-[(6S)-3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-(2-fluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCF)[C@@H]1COc2c(Br)cnn2C1
InChIInChI=1S/C13H19BrFN3O3/c1-13(2,3)21-12(19)17(5-4-15)9-7-18-11(20-8-9)10(14)6-16-18/h6,9H,4-5,7-8H2,1-3H3/t9-/m0/s1
InChIKeyJSNDJEDZRLRCBP-VIFPVBQESA-N
XLogP2.61
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl(2-fluoroethyl)carbamic acid
CID 146303880
tert-butyl N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl)-N-(2-fluoroethyl)carbamate
CID 148464798
tert-butyl N-[(6S)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-(2-fluoroethyl)carbamate
CID 156694774
[(6S)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-(2-fluoroethyl)carbamic acid
CID 157658502
(6S)-3-bromo-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-amine
CID 165370107
3-bromo-N-methyl-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-amine
CID 169713101
Tert-butyl 4-(4-bromo-5-ethoxypyrazol-1-yl)piperidine-1-carboxylate
CID 67388178
Tert-butyl 4-(4-bromo-3-methoxy-pyrazol-1-yl)piperidine-1-carboxylate
CID 67388458
Tert-butyl 4-(4-bromo-3-ethoxypyrazol-1-yl)piperidine-1-carboxylate
CID 67389304
4-(4-Bromo-3-ethoxypyrazol-1-yl)piperidine-1-carboxylic acid
CID 68934353
(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl)carbamic acid
CID 135240961
3-bromo-6-isopropoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
CID 135241252

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6S)-3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-(2-fluoroethyl)carbamate?
The IUPAC name of tert-butyl N-[(6S)-3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-(2-fluoroethyl)carbamate (CID 160615215) is tert-butyl N-[(6S)-3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-(2-fluoroethyl)carbamate.
What is the SMILES notation for tert-butyl N-[(6S)-3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-(2-fluoroethyl)carbamate?
The canonical SMILES for tert-butyl N-[(6S)-3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-(2-fluoroethyl)carbamate is CC(C)(C)OC(=O)N(CCF)[C@@H]1COc2c(Br)cnn2C1.
What is the InChIKey of tert-butyl N-[(6S)-3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-(2-fluoroethyl)carbamate?
The InChIKey is JSNDJEDZRLRCBP-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19BrFN3O3/c1-13(2,3)21-12(19)17(5-4-15)9-7-18-11(20-8-9)10(14)6-16-18/h6,9H,4-5,7-8H2,1-3H3/t9-/m0/s1.
What are the key properties of tert-butyl N-[(6S)-3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-(2-fluoroethyl)carbamate?
tert-butyl N-[(6S)-3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-(2-fluoroethyl)carbamate has a molecular weight of 364.22 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6S)-3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-(2-fluoroethyl)carbamate is sourced from PubChem (CID 160615215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).