(4aS,7aS)-6-(3,3,3-trifluoropropyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one

C9H13F3N2O2 — CID 110139949

IUPAC(4aS,7aS)-6-(3,3,3-trifluoropropyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(CCC(F)(F)F)C[C@@H]2N1
InChIInChI=1S/C9H13F3N2O2/c10-9(11,12)1-2-14-3-6-7(4-14)16-5-8(15)13-6/h6-7H,1-5H2,(H,13,15)/t6-,7-/m0/s1
InChIKeyPYYSOPBALGKZSH-BQBZGAKWSA-N
MW238.21 g/mol
LogP0.14
Rot. Bonds2

About (4aS,7aS)-6-(3,3,3-trifluoropropyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one

(4aS,7aS)-6-(3,3,3-trifluoropropyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 110139949) has the molecular formula C9H13F3N2O2 and a molecular weight of 238.21 g/mol. Its IUPAC name is (4aS,7aS)-6-(3,3,3-trifluoropropyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS,7aS)-6-(3,3,3-trifluoropropyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID110139949
Molecular FormulaC9H13F3N2O2
Molecular Weight238.21 g/mol
Exact Mass238.09
IUPAC Name(4aS,7aS)-6-(3,3,3-trifluoropropyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(CCC(F)(F)F)C[C@@H]2N1
InChIInChI=1S/C9H13F3N2O2/c10-9(11,12)1-2-14-3-6-7(4-14)16-5-8(15)13-6/h6-7H,1-5H2,(H,13,15)/t6-,7-/m0/s1
InChIKeyPYYSOPBALGKZSH-BQBZGAKWSA-N
XLogP0.14
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-(3,3,3-trifluoropropyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aS,7aS)-6-(3,3,3-trifluoropropyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one (CID 110139949) is (4aS,7aS)-6-(3,3,3-trifluoropropyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aS,7aS)-6-(3,3,3-trifluoropropyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aS,7aS)-6-(3,3,3-trifluoropropyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one is O=C1CO[C@H]2CN(CCC(F)(F)F)C[C@@H]2N1.
What is the InChIKey of (4aS,7aS)-6-(3,3,3-trifluoropropyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is PYYSOPBALGKZSH-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H13F3N2O2/c10-9(11,12)1-2-14-3-6-7(4-14)16-5-8(15)13-6/h6-7H,1-5H2,(H,13,15)/t6-,7-/m0/s1.
What are the key properties of (4aS,7aS)-6-(3,3,3-trifluoropropyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
(4aS,7aS)-6-(3,3,3-trifluoropropyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 238.21 g/mol, XLogP of 0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-(3,3,3-trifluoropropyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 110139949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).