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

C13H18F2N2O — CID 97377666

IUPAC4-[[(3aS,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1CN1C[C@@H]2CC(F)(F)C[C@@H]2C1
InChIInChI=1S/C13H18F2N2O/c1-8-12(9(2)18-16-8)7-17-5-10-3-13(14,15)4-11(10)6-17/h10-11H,3-7H2,1-2H3/t10-,11+
InChIKeyNVSPLQOPIYBMOD-PHIMTYICSA-N
MW256.30 g/mol
LogP2.77
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

4-[[(3aS,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 97377666) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 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.

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
PubChem CID97377666
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
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
SMILESCc1noc(C)c1CN1C[C@@H]2CC(F)(F)C[C@@H]2C1
InChIInChI=1S/C13H18F2N2O/c1-8-12(9(2)18-16-8)7-17-5-10-3-13(14,15)4-11(10)6-17/h10-11H,3-7H2,1-2H3/t10-,11+
InChIKeyNVSPLQOPIYBMOD-PHIMTYICSA-N
XLogP2.77
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 with MolForge

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Related Compounds

4-(((3AR,6aS)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)methyl)-3,5-dimethylisoxazole
CID 97053909
4-[[2-(Cyclopentylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 118742466
4-[[2-(Cyclopentylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 118742465
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
3,5-Dimethyl-4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,2-oxazole
CID 45794547
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 60856315
3,5-dimethyl-4-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1,2-oxazole
CID 93605062
3,5-dimethyl-4-[[(3R)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1,2-oxazole
CID 93605063
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
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-N-methylpentan-1-amine
CID 100643650
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[4-(trifluoromethyl)cyclohexyl]methanamine
CID 119139536
3,5-Dimethyl-4-((4-(trifluoromethyl)piperidin-1-yl)methyl)isoxazole hydrochloride
CID 121020642

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?
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 (CID 97377666) 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.
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?
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 is Cc1noc(C)c1CN1C[C@@H]2CC(F)(F)C[C@@H]2C1.
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?
The InChIKey is NVSPLQOPIYBMOD-PHIMTYICSA-N. The full InChI is InChI=1S/C13H18F2N2O/c1-8-12(9(2)18-16-8)7-17-5-10-3-13(14,15)4-11(10)6-17/h10-11H,3-7H2,1-2H3/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?
4-[[(3aS,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 256.30 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 97377666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).