4-[[(3aR,7aS)-2-(3,3,3-trifluoropropyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole

C16H24F3N3O — CID 97402544

IUPAC4-[[(3aR,7aS)-2-(3,3,3-trifluoropropyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1CN1CC[C@@H]2CN(CCC(F)(F)F)C[C@@H]2C1
InChIInChI=1S/C16H24F3N3O/c1-11-15(12(2)23-20-11)10-21-5-3-13-7-22(9-14(13)8-21)6-4-16(17,18)19/h13-14H,3-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyBEVGCEVJIQLVLI-KGLIPLIRSA-N
MW331.38 g/mol
LogP3.00
Rot. Bonds4

About 4-[[(3aR,7aS)-2-(3,3,3-trifluoropropyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole

4-[[(3aR,7aS)-2-(3,3,3-trifluoropropyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 97402544) has the molecular formula C16H24F3N3O and a molecular weight of 331.38 g/mol. Its IUPAC name is 4-[[(3aR,7aS)-2-(3,3,3-trifluoropropyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[(3aR,7aS)-2-(3,3,3-trifluoropropyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole
PubChem CID97402544
Molecular FormulaC16H24F3N3O
Molecular Weight331.38 g/mol
Exact Mass331.19
IUPAC Name4-[[(3aR,7aS)-2-(3,3,3-trifluoropropyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1CN1CC[C@@H]2CN(CCC(F)(F)F)C[C@@H]2C1
InChIInChI=1S/C16H24F3N3O/c1-11-15(12(2)23-20-11)10-21-5-3-13-7-22(9-14(13)8-21)6-4-16(17,18)19/h13-14H,3-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyBEVGCEVJIQLVLI-KGLIPLIRSA-N
XLogP3.00
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[[(3aR,7aS)-2-(3,3,3-trifluoropropyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,7aS)-2-(3,3,3-trifluoropropyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[(3aR,7aS)-2-(3,3,3-trifluoropropyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole (CID 97402544) is 4-[[(3aR,7aS)-2-(3,3,3-trifluoropropyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[(3aR,7aS)-2-(3,3,3-trifluoropropyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[(3aR,7aS)-2-(3,3,3-trifluoropropyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1CN1CC[C@@H]2CN(CCC(F)(F)F)C[C@@H]2C1.
What is the InChIKey of 4-[[(3aR,7aS)-2-(3,3,3-trifluoropropyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is BEVGCEVJIQLVLI-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H24F3N3O/c1-11-15(12(2)23-20-11)10-21-5-3-13-7-22(9-14(13)8-21)6-4-16(17,18)19/h13-14H,3-10H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of 4-[[(3aR,7aS)-2-(3,3,3-trifluoropropyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole?
4-[[(3aR,7aS)-2-(3,3,3-trifluoropropyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 331.38 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,7aS)-2-(3,3,3-trifluoropropyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 97402544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).