(3aS,6aR)-3-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole;2,2,2-trifluoroacetic acid

C13H12ClF3N2O3 — CID 68972175

IUPAC(3aS,6aR)-3-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole;2,2,2-trifluoroacetic acid
SMILESClc1ccc(C2=NO[C@H]3CNC[C@@H]23)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H11ClN2O.C2HF3O2/c12-8-3-1-7(2-4-8)11-9-5-13-6-10(9)15-14-11;3-2(4,5)1(6)7/h1-4,9-10,13H,5-6H2;(H,6,7)/t9-,10+;/m1./s1
InChIKeyCZRSPZLJSGSGOW-UXQCFNEQSA-N
MW336.70 g/mol
LogP2.30
Rot. Bonds1

About (3aS,6aR)-3-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole;2,2,2-trifluoroacetic acid

(3aS,6aR)-3-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole;2,2,2-trifluoroacetic acid (PubChem CID 68972175) has the molecular formula C13H12ClF3N2O3 and a molecular weight of 336.70 g/mol. Its IUPAC name is (3aS,6aR)-3-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,6aR)-3-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole;2,2,2-trifluoroacetic acid
PubChem CID68972175
Molecular FormulaC13H12ClF3N2O3
Molecular Weight336.70 g/mol
Exact Mass336.05
IUPAC Name(3aS,6aR)-3-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole;2,2,2-trifluoroacetic acid
SMILESClc1ccc(C2=NO[C@H]3CNC[C@@H]23)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H11ClN2O.C2HF3O2/c12-8-3-1-7(2-4-8)11-9-5-13-6-10(9)15-14-11;3-2(4,5)1(6)7/h1-4,9-10,13H,5-6H2;(H,6,7)/t9-,10+;/m1./s1
InChIKeyCZRSPZLJSGSGOW-UXQCFNEQSA-N
XLogP2.30
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.70
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-3-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,6aR)-3-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole;2,2,2-trifluoroacetic acid (CID 68972175) is (3aS,6aR)-3-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,6aR)-3-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,6aR)-3-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole;2,2,2-trifluoroacetic acid is Clc1ccc(C2=NO[C@H]3CNC[C@@H]23)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,6aR)-3-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole;2,2,2-trifluoroacetic acid?
The InChIKey is CZRSPZLJSGSGOW-UXQCFNEQSA-N. The full InChI is InChI=1S/C11H11ClN2O.C2HF3O2/c12-8-3-1-7(2-4-8)11-9-5-13-6-10(9)15-14-11;3-2(4,5)1(6)7/h1-4,9-10,13H,5-6H2;(H,6,7)/t9-,10+;/m1./s1.
What are the key properties of (3aS,6aR)-3-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole;2,2,2-trifluoroacetic acid?
(3aS,6aR)-3-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole;2,2,2-trifluoroacetic acid has a molecular weight of 336.70 g/mol, XLogP of 2.30, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68972175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).