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

C13H20FN3O3 — CID 156694774

IUPACtert-butyl N-[(6S)-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]1COc2ccnn2C1
InChIInChI=1S/C13H20FN3O3/c1-13(2,3)20-12(18)16(7-5-14)10-8-17-11(19-9-10)4-6-15-17/h4,6,10H,5,7-9H2,1-3H3/t10-/m0/s1
InChIKeyMDUYKRZHTYWXKP-JTQLQIEISA-N
MW285.32 g/mol
LogP1.85
Rot. Bonds3

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

tert-butyl N-[(6S)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-(2-fluoroethyl)carbamate (PubChem CID 156694774) has the molecular formula C13H20FN3O3 and a molecular weight of 285.32 g/mol. Its IUPAC name is tert-butyl N-[(6S)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-(2-fluoroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6S)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-(2-fluoroethyl)carbamate
PubChem CID156694774
Molecular FormulaC13H20FN3O3
Molecular Weight285.32 g/mol
Exact Mass285.15
IUPAC Nametert-butyl N-[(6S)-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]1COc2ccnn2C1
InChIInChI=1S/C13H20FN3O3/c1-13(2,3)20-12(18)16(7-5-14)10-8-17-11(19-9-10)4-6-15-17/h4,6,10H,5,7-9H2,1-3H3/t10-/m0/s1
InChIKeyMDUYKRZHTYWXKP-JTQLQIEISA-N
XLogP1.85
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6S)-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)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-(2-fluoroethyl)carbamate (CID 156694774) is tert-butyl N-[(6S)-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)-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)-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]1COc2ccnn2C1.
What is the InChIKey of tert-butyl N-[(6S)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-(2-fluoroethyl)carbamate?
The InChIKey is MDUYKRZHTYWXKP-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20FN3O3/c1-13(2,3)20-12(18)16(7-5-14)10-8-17-11(19-9-10)4-6-15-17/h4,6,10H,5,7-9H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl N-[(6S)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-(2-fluoroethyl)carbamate?
tert-butyl N-[(6S)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-(2-fluoroethyl)carbamate has a molecular weight of 285.32 g/mol, XLogP of 1.85, 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)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-(2-fluoroethyl)carbamate is sourced from PubChem (CID 156694774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).