(1R,8aS)-6-(3,4-difluorophenyl)-1-methyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3,4-dione

C14H13F2NO3 — CID 67374075

IUPAC(1R,8aS)-6-(3,4-difluorophenyl)-1-methyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3,4-dione
SMILESC[C@H]1OC(=O)C(=O)N2C(c3ccc(F)c(F)c3)CC[C@@H]12
InChIInChI=1S/C14H13F2NO3/c1-7-11-4-5-12(17(11)13(18)14(19)20-7)8-2-3-9(15)10(16)6-8/h2-3,6-7,11-12H,4-5H2,1H3/t7-,11+,12?/m1/s1
InChIKeyFLNOKRATFLDTJN-VDJVUWEHSA-N
MW281.26 g/mol
LogP1.94
Rot. Bonds1

About (1R,8aS)-6-(3,4-difluorophenyl)-1-methyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3,4-dione

(1R,8aS)-6-(3,4-difluorophenyl)-1-methyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3,4-dione (PubChem CID 67374075) has the molecular formula C14H13F2NO3 and a molecular weight of 281.26 g/mol. Its IUPAC name is (1R,8aS)-6-(3,4-difluorophenyl)-1-methyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3,4-dione.

Molecular Properties

Compound Name(1R,8aS)-6-(3,4-difluorophenyl)-1-methyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3,4-dione
PubChem CID67374075
Molecular FormulaC14H13F2NO3
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name(1R,8aS)-6-(3,4-difluorophenyl)-1-methyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3,4-dione
SMILESC[C@H]1OC(=O)C(=O)N2C(c3ccc(F)c(F)c3)CC[C@@H]12
InChIInChI=1S/C14H13F2NO3/c1-7-11-4-5-12(17(11)13(18)14(19)20-7)8-2-3-9(15)10(16)6-8/h2-3,6-7,11-12H,4-5H2,1H3/t7-,11+,12?/m1/s1
InChIKeyFLNOKRATFLDTJN-VDJVUWEHSA-N
XLogP1.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,8aS)-6-(3,4-difluorophenyl)-1-methyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3,4-dione?
The IUPAC name of (1R,8aS)-6-(3,4-difluorophenyl)-1-methyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3,4-dione (CID 67374075) is (1R,8aS)-6-(3,4-difluorophenyl)-1-methyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3,4-dione.
What is the SMILES notation for (1R,8aS)-6-(3,4-difluorophenyl)-1-methyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3,4-dione?
The canonical SMILES for (1R,8aS)-6-(3,4-difluorophenyl)-1-methyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3,4-dione is C[C@H]1OC(=O)C(=O)N2C(c3ccc(F)c(F)c3)CC[C@@H]12.
What is the InChIKey of (1R,8aS)-6-(3,4-difluorophenyl)-1-methyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3,4-dione?
The InChIKey is FLNOKRATFLDTJN-VDJVUWEHSA-N. The full InChI is InChI=1S/C14H13F2NO3/c1-7-11-4-5-12(17(11)13(18)14(19)20-7)8-2-3-9(15)10(16)6-8/h2-3,6-7,11-12H,4-5H2,1H3/t7-,11+,12?/m1/s1.
What are the key properties of (1R,8aS)-6-(3,4-difluorophenyl)-1-methyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3,4-dione?
(1R,8aS)-6-(3,4-difluorophenyl)-1-methyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3,4-dione has a molecular weight of 281.26 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8aS)-6-(3,4-difluorophenyl)-1-methyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3,4-dione is sourced from PubChem (CID 67374075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).