4-[[(3aS,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid

C15H19F5N2O3 — CID 127021780

IUPAC4-[[(3aS,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1C[C@@H]2CC(F)(F)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H18F2N2O.C2HF3O2/c1-8-12(9(2)18-16-8)7-17-5-10-3-13(14,15)4-11(10)6-17;3-2(4,5)1(6)7/h10-11H,3-7H2,1-2H3;(H,6,7)/t10-,11+;
InChIKeyDHFQVZLFQKIIHP-NJJJQDLFSA-N
MW370.32 g/mol
LogP3.40
Rot. Bonds2

About 4-[[(3aS,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid

4-[[(3aS,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid (PubChem CID 127021780) has the molecular formula C15H19F5N2O3 and a molecular weight of 370.32 g/mol. Its IUPAC name is 4-[[(3aS,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[(3aS,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid
PubChem CID127021780
Molecular FormulaC15H19F5N2O3
Molecular Weight370.32 g/mol
Exact Mass370.13
IUPAC Name4-[[(3aS,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1C[C@@H]2CC(F)(F)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H18F2N2O.C2HF3O2/c1-8-12(9(2)18-16-8)7-17-5-10-3-13(14,15)4-11(10)6-17;3-2(4,5)1(6)7/h10-11H,3-7H2,1-2H3;(H,6,7)/t10-,11+;
InChIKeyDHFQVZLFQKIIHP-NJJJQDLFSA-N
XLogP3.40
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(3aS,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[(3aS,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid (CID 127021780) is 4-[[(3aS,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[(3aS,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[(3aS,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid is Cc1noc(C)c1CN1C[C@@H]2CC(F)(F)C[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[(3aS,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The InChIKey is DHFQVZLFQKIIHP-NJJJQDLFSA-N. The full InChI is InChI=1S/C13H18F2N2O.C2HF3O2/c1-8-12(9(2)18-16-8)7-17-5-10-3-13(14,15)4-11(10)6-17;3-2(4,5)1(6)7/h10-11H,3-7H2,1-2H3;(H,6,7)/t10-,11+;.
What are the key properties of 4-[[(3aS,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
4-[[(3aS,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid has a molecular weight of 370.32 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aS,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).