(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)oxan-3-amine

C18H25F2N3O — CID 90127826

IUPAC(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)oxan-3-amine
SMILESCN1CC2CN([C@H]3CO[C@H](c4cc(F)ccc4F)[C@@H](N)C3)CC2C1
InChIInChI=1S/C18H25F2N3O/c1-22-6-11-8-23(9-12(11)7-22)14-5-17(21)18(24-10-14)15-4-13(19)2-3-16(15)20/h2-4,11-12,14,17-18H,5-10,21H2,1H3/t11?,12?,14-,17+,18-/m1/s1
InChIKeyKOIMGDYVFAQBPF-GLVJGBSOSA-N
MW337.41 g/mol
LogP1.62
Rot. Bonds2

About (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)oxan-3-amine

(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)oxan-3-amine (PubChem CID 90127826) has the molecular formula C18H25F2N3O and a molecular weight of 337.41 g/mol. Its IUPAC name is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)oxan-3-amine.

Molecular Properties

Compound Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)oxan-3-amine
PubChem CID90127826
Molecular FormulaC18H25F2N3O
Molecular Weight337.41 g/mol
Exact Mass337.20
IUPAC Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)oxan-3-amine
SMILESCN1CC2CN([C@H]3CO[C@H](c4cc(F)ccc4F)[C@@H](N)C3)CC2C1
InChIInChI=1S/C18H25F2N3O/c1-22-6-11-8-23(9-12(11)7-22)14-5-17(21)18(24-10-14)15-4-13(19)2-3-16(15)20/h2-4,11-12,14,17-18H,5-10,21H2,1H3/t11?,12?,14-,17+,18-/m1/s1
InChIKeyKOIMGDYVFAQBPF-GLVJGBSOSA-N
XLogP1.62
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)oxan-3-amine?
The IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)oxan-3-amine (CID 90127826) is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)oxan-3-amine.
What is the SMILES notation for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)oxan-3-amine?
The canonical SMILES for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)oxan-3-amine is CN1CC2CN([C@H]3CO[C@H](c4cc(F)ccc4F)[C@@H](N)C3)CC2C1.
What is the InChIKey of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)oxan-3-amine?
The InChIKey is KOIMGDYVFAQBPF-GLVJGBSOSA-N. The full InChI is InChI=1S/C18H25F2N3O/c1-22-6-11-8-23(9-12(11)7-22)14-5-17(21)18(24-10-14)15-4-13(19)2-3-16(15)20/h2-4,11-12,14,17-18H,5-10,21H2,1H3/t11?,12?,14-,17+,18-/m1/s1.
What are the key properties of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)oxan-3-amine?
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)oxan-3-amine has a molecular weight of 337.41 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)oxan-3-amine is sourced from PubChem (CID 90127826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).