3-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-cyclobutyl-1-(3,3,3-trifluoropropyl)urea

C16H26F3N3O2 — CID 129378501

IUPAC3-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-cyclobutyl-1-(3,3,3-trifluoropropyl)urea
SMILESO=C(NC[C@H]1CN2CCC[C@H]2CO1)N(CCC(F)(F)F)C1CCC1
InChIInChI=1S/C16H26F3N3O2/c17-16(18,19)6-8-22(12-3-1-4-12)15(23)20-9-14-10-21-7-2-5-13(21)11-24-14/h12-14H,1-11H2,(H,20,23)/t13-,14-/m0/s1
InChIKeyGGXYGBCAIBIQKQ-KBPBESRZSA-N
MW349.40 g/mol
LogP2.37
Rot. Bonds5

About 3-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-cyclobutyl-1-(3,3,3-trifluoropropyl)urea

3-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-cyclobutyl-1-(3,3,3-trifluoropropyl)urea (PubChem CID 129378501) has the molecular formula C16H26F3N3O2 and a molecular weight of 349.40 g/mol. Its IUPAC name is 3-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-cyclobutyl-1-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name3-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-cyclobutyl-1-(3,3,3-trifluoropropyl)urea
PubChem CID129378501
Molecular FormulaC16H26F3N3O2
Molecular Weight349.40 g/mol
Exact Mass349.20
IUPAC Name3-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-cyclobutyl-1-(3,3,3-trifluoropropyl)urea
SMILESO=C(NC[C@H]1CN2CCC[C@H]2CO1)N(CCC(F)(F)F)C1CCC1
InChIInChI=1S/C16H26F3N3O2/c17-16(18,19)6-8-22(12-3-1-4-12)15(23)20-9-14-10-21-7-2-5-13(21)11-24-14/h12-14H,1-11H2,(H,20,23)/t13-,14-/m0/s1
InChIKeyGGXYGBCAIBIQKQ-KBPBESRZSA-N
XLogP2.37
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-cyclobutyl-1-(3,3,3-trifluoropropyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-cyclobutyl-1-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 3-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-cyclobutyl-1-(3,3,3-trifluoropropyl)urea (CID 129378501) is 3-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-cyclobutyl-1-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for 3-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-cyclobutyl-1-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 3-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-cyclobutyl-1-(3,3,3-trifluoropropyl)urea is O=C(NC[C@H]1CN2CCC[C@H]2CO1)N(CCC(F)(F)F)C1CCC1.
What is the InChIKey of 3-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-cyclobutyl-1-(3,3,3-trifluoropropyl)urea?
The InChIKey is GGXYGBCAIBIQKQ-KBPBESRZSA-N. The full InChI is InChI=1S/C16H26F3N3O2/c17-16(18,19)6-8-22(12-3-1-4-12)15(23)20-9-14-10-21-7-2-5-13(21)11-24-14/h12-14H,1-11H2,(H,20,23)/t13-,14-/m0/s1.
What are the key properties of 3-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-cyclobutyl-1-(3,3,3-trifluoropropyl)urea?
3-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-cyclobutyl-1-(3,3,3-trifluoropropyl)urea has a molecular weight of 349.40 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-cyclobutyl-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 129378501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).