(1S,6S)-1-methyl-6-(3,4,5-trifluorophenyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3,4-dione

C14H12F3NO3 — CID 67373607

IUPAC(1S,6S)-1-methyl-6-(3,4,5-trifluorophenyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3,4-dione
SMILESC[C@@H]1OC(=O)C(=O)N2C1CC[C@H]2c1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H12F3NO3/c1-6-10-2-3-11(18(10)13(19)14(20)21-6)7-4-8(15)12(17)9(16)5-7/h4-6,10-11H,2-3H2,1H3/t6-,10?,11-/m0/s1
InChIKeySRCFPLNYKQWVAP-OXWNXCMNSA-N
MW299.25 g/mol
LogP2.08
Rot. Bonds1

About (1S,6S)-1-methyl-6-(3,4,5-trifluorophenyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3,4-dione

(1S,6S)-1-methyl-6-(3,4,5-trifluorophenyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3,4-dione (PubChem CID 67373607) has the molecular formula C14H12F3NO3 and a molecular weight of 299.25 g/mol. Its IUPAC name is (1S,6S)-1-methyl-6-(3,4,5-trifluorophenyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3,4-dione.

Molecular Properties

Compound Name(1S,6S)-1-methyl-6-(3,4,5-trifluorophenyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3,4-dione
PubChem CID67373607
Molecular FormulaC14H12F3NO3
Molecular Weight299.25 g/mol
Exact Mass299.08
IUPAC Name(1S,6S)-1-methyl-6-(3,4,5-trifluorophenyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3,4-dione
SMILESC[C@@H]1OC(=O)C(=O)N2C1CC[C@H]2c1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H12F3NO3/c1-6-10-2-3-11(18(10)13(19)14(20)21-6)7-4-8(15)12(17)9(16)5-7/h4-6,10-11H,2-3H2,1H3/t6-,10?,11-/m0/s1
InChIKeySRCFPLNYKQWVAP-OXWNXCMNSA-N
XLogP2.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,6S)-1-methyl-6-(3,4,5-trifluorophenyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3,4-dione?
The IUPAC name of (1S,6S)-1-methyl-6-(3,4,5-trifluorophenyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3,4-dione (CID 67373607) is (1S,6S)-1-methyl-6-(3,4,5-trifluorophenyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3,4-dione.
What is the SMILES notation for (1S,6S)-1-methyl-6-(3,4,5-trifluorophenyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3,4-dione?
The canonical SMILES for (1S,6S)-1-methyl-6-(3,4,5-trifluorophenyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3,4-dione is C[C@@H]1OC(=O)C(=O)N2C1CC[C@H]2c1cc(F)c(F)c(F)c1.
What is the InChIKey of (1S,6S)-1-methyl-6-(3,4,5-trifluorophenyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3,4-dione?
The InChIKey is SRCFPLNYKQWVAP-OXWNXCMNSA-N. The full InChI is InChI=1S/C14H12F3NO3/c1-6-10-2-3-11(18(10)13(19)14(20)21-6)7-4-8(15)12(17)9(16)5-7/h4-6,10-11H,2-3H2,1H3/t6-,10?,11-/m0/s1.
What are the key properties of (1S,6S)-1-methyl-6-(3,4,5-trifluorophenyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3,4-dione?
(1S,6S)-1-methyl-6-(3,4,5-trifluorophenyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3,4-dione has a molecular weight of 299.25 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-1-methyl-6-(3,4,5-trifluorophenyl)-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3,4-dione is sourced from PubChem (CID 67373607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).