[(1S,3R,3aR,6aS)-1-(3-chloro-4-fluorophenyl)-3,5-diethyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol

C17H24ClFN2O — CID 50950054

IUPAC[(1S,3R,3aR,6aS)-1-(3-chloro-4-fluorophenyl)-3,5-diethyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol
SMILESCCN1C[C@H]2[C@@H](c3ccc(F)c(Cl)c3)N[C@@](CC)(CO)[C@H]2C1
InChIInChI=1S/C17H24ClFN2O/c1-3-17(10-22)13-9-21(4-2)8-12(13)16(20-17)11-5-6-15(19)14(18)7-11/h5-7,12-13,16,20,22H,3-4,8-10H2,1-2H3/t12-,13+,16-,17+/m1/s1
InChIKeyBQXDMIICMMCIAT-GFOFROLCSA-N
MW326.84 g/mol
LogP2.83
Rot. Bonds4

About [(1S,3R,3aR,6aS)-1-(3-chloro-4-fluorophenyl)-3,5-diethyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol

[(1S,3R,3aR,6aS)-1-(3-chloro-4-fluorophenyl)-3,5-diethyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol (PubChem CID 50950054) has the molecular formula C17H24ClFN2O and a molecular weight of 326.84 g/mol. Its IUPAC name is [(1S,3R,3aR,6aS)-1-(3-chloro-4-fluorophenyl)-3,5-diethyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol.

Molecular Properties

Compound Name[(1S,3R,3aR,6aS)-1-(3-chloro-4-fluorophenyl)-3,5-diethyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol
PubChem CID50950054
Molecular FormulaC17H24ClFN2O
Molecular Weight326.84 g/mol
Exact Mass326.16
IUPAC Name[(1S,3R,3aR,6aS)-1-(3-chloro-4-fluorophenyl)-3,5-diethyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol
SMILESCCN1C[C@H]2[C@@H](c3ccc(F)c(Cl)c3)N[C@@](CC)(CO)[C@H]2C1
InChIInChI=1S/C17H24ClFN2O/c1-3-17(10-22)13-9-21(4-2)8-12(13)16(20-17)11-5-6-15(19)14(18)7-11/h5-7,12-13,16,20,22H,3-4,8-10H2,1-2H3/t12-,13+,16-,17+/m1/s1
InChIKeyBQXDMIICMMCIAT-GFOFROLCSA-N
XLogP2.83
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.84
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(1S,3R,3aR,6aS)-1-(3-chloro-4-fluorophenyl)-3,5-diethyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,3aR,6aS)-1-(3-chloro-4-fluorophenyl)-3,5-diethyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol?
The IUPAC name of [(1S,3R,3aR,6aS)-1-(3-chloro-4-fluorophenyl)-3,5-diethyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol (CID 50950054) is [(1S,3R,3aR,6aS)-1-(3-chloro-4-fluorophenyl)-3,5-diethyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol.
What is the SMILES notation for [(1S,3R,3aR,6aS)-1-(3-chloro-4-fluorophenyl)-3,5-diethyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol?
The canonical SMILES for [(1S,3R,3aR,6aS)-1-(3-chloro-4-fluorophenyl)-3,5-diethyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol is CCN1C[C@H]2[C@@H](c3ccc(F)c(Cl)c3)N[C@@](CC)(CO)[C@H]2C1.
What is the InChIKey of [(1S,3R,3aR,6aS)-1-(3-chloro-4-fluorophenyl)-3,5-diethyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol?
The InChIKey is BQXDMIICMMCIAT-GFOFROLCSA-N. The full InChI is InChI=1S/C17H24ClFN2O/c1-3-17(10-22)13-9-21(4-2)8-12(13)16(20-17)11-5-6-15(19)14(18)7-11/h5-7,12-13,16,20,22H,3-4,8-10H2,1-2H3/t12-,13+,16-,17+/m1/s1.
What are the key properties of [(1S,3R,3aR,6aS)-1-(3-chloro-4-fluorophenyl)-3,5-diethyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol?
[(1S,3R,3aR,6aS)-1-(3-chloro-4-fluorophenyl)-3,5-diethyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol has a molecular weight of 326.84 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,3aR,6aS)-1-(3-chloro-4-fluorophenyl)-3,5-diethyl-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-yl]methanol is sourced from PubChem (CID 50950054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).