(3R,7aR)-7a-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one

C16H18Cl3FN2O2 — CID 58092774

IUPAC(3R,7aR)-7a-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
SMILESCN(Cc1cccc(F)c1)C[C@@]12CCCN1[C@@H](C(Cl)(Cl)Cl)OC2=O
InChIInChI=1S/C16H18Cl3FN2O2/c1-21(9-11-4-2-5-12(20)8-11)10-15-6-3-7-22(15)13(16(17,18)19)24-14(15)23/h2,4-5,8,13H,3,6-7,9-10H2,1H3/t13-,15-/m1/s1
InChIKeySZTBUTPPXISQSF-UKRRQHHQSA-N
MW395.69 g/mol
LogP3.35
Rot. Bonds4

About (3R,7aR)-7a-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one

(3R,7aR)-7a-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one (PubChem CID 58092774) has the molecular formula C16H18Cl3FN2O2 and a molecular weight of 395.69 g/mol. Its IUPAC name is (3R,7aR)-7a-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one.

Molecular Properties

Compound Name(3R,7aR)-7a-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
PubChem CID58092774
Molecular FormulaC16H18Cl3FN2O2
Molecular Weight395.69 g/mol
Exact Mass394.04
IUPAC Name(3R,7aR)-7a-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
SMILESCN(Cc1cccc(F)c1)C[C@@]12CCCN1[C@@H](C(Cl)(Cl)Cl)OC2=O
InChIInChI=1S/C16H18Cl3FN2O2/c1-21(9-11-4-2-5-12(20)8-11)10-15-6-3-7-22(15)13(16(17,18)19)24-14(15)23/h2,4-5,8,13H,3,6-7,9-10H2,1H3/t13-,15-/m1/s1
InChIKeySZTBUTPPXISQSF-UKRRQHHQSA-N
XLogP3.35
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.69
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,7aR)-7a-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,7aR)-7a-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The IUPAC name of (3R,7aR)-7a-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one (CID 58092774) is (3R,7aR)-7a-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one.
What is the SMILES notation for (3R,7aR)-7a-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The canonical SMILES for (3R,7aR)-7a-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one is CN(Cc1cccc(F)c1)C[C@@]12CCCN1[C@@H](C(Cl)(Cl)Cl)OC2=O.
What is the InChIKey of (3R,7aR)-7a-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The InChIKey is SZTBUTPPXISQSF-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H18Cl3FN2O2/c1-21(9-11-4-2-5-12(20)8-11)10-15-6-3-7-22(15)13(16(17,18)19)24-14(15)23/h2,4-5,8,13H,3,6-7,9-10H2,1H3/t13-,15-/m1/s1.
What are the key properties of (3R,7aR)-7a-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
(3R,7aR)-7a-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one has a molecular weight of 395.69 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aR)-7a-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-(trichloromethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one is sourced from PubChem (CID 58092774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).