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

C18H25F2N3O — CID 90127698

IUPAC(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl)oxan-3-amine
SMILESCN1CCC2C1CCN2[C@H]1CO[C@H](c2cc(F)ccc2F)[C@@H](N)C1
InChIInChI=1S/C18H25F2N3O/c1-22-6-4-17-16(22)5-7-23(17)12-9-15(21)18(24-10-12)13-8-11(19)2-3-14(13)20/h2-3,8,12,15-18H,4-7,9-10,21H2,1H3/t12-,15+,16?,17?,18-/m1/s1
InChIKeyHYGLKDLWOGJWLI-PZIQEYCKSA-N
MW337.41 g/mol
LogP1.90
Rot. Bonds2

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

(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl)oxan-3-amine (PubChem CID 90127698) 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-(1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl)oxan-3-amine.

Molecular Properties

Compound Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl)oxan-3-amine
PubChem CID90127698
Molecular FormulaC18H25F2N3O
Molecular Weight337.41 g/mol
Exact Mass337.20
IUPAC Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl)oxan-3-amine
SMILESCN1CCC2C1CCN2[C@H]1CO[C@H](c2cc(F)ccc2F)[C@@H](N)C1
InChIInChI=1S/C18H25F2N3O/c1-22-6-4-17-16(22)5-7-23(17)12-9-15(21)18(24-10-12)13-8-11(19)2-3-14(13)20/h2-3,8,12,15-18H,4-7,9-10,21H2,1H3/t12-,15+,16?,17?,18-/m1/s1
InChIKeyHYGLKDLWOGJWLI-PZIQEYCKSA-N
XLogP1.90
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 ≤ 51.90
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-(1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl)oxan-3-amine?
The IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl)oxan-3-amine (CID 90127698) is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl)oxan-3-amine.
What is the SMILES notation for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl)oxan-3-amine?
The canonical SMILES for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl)oxan-3-amine is CN1CCC2C1CCN2[C@H]1CO[C@H](c2cc(F)ccc2F)[C@@H](N)C1.
What is the InChIKey of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl)oxan-3-amine?
The InChIKey is HYGLKDLWOGJWLI-PZIQEYCKSA-N. The full InChI is InChI=1S/C18H25F2N3O/c1-22-6-4-17-16(22)5-7-23(17)12-9-15(21)18(24-10-12)13-8-11(19)2-3-14(13)20/h2-3,8,12,15-18H,4-7,9-10,21H2,1H3/t12-,15+,16?,17?,18-/m1/s1.
What are the key properties of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl)oxan-3-amine?
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl)oxan-3-amine has a molecular weight of 337.41 g/mol, XLogP of 1.90, 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-(1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl)oxan-3-amine is sourced from PubChem (CID 90127698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).