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

C21H29F2N3O — CID 90127819

IUPAC(2R,3S,5R)-5-[2-(cyclopropylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine
SMILESN[C@H]1C[C@@H](N2CC3CN(CC4CC4)CC3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C21H29F2N3O/c22-16-3-4-19(23)18(5-16)21-20(24)6-17(12-27-21)26-10-14-8-25(7-13-1-2-13)9-15(14)11-26/h3-5,13-15,17,20-21H,1-2,6-12,24H2/t14?,15?,17-,20+,21-/m1/s1
InChIKeyNPSUCEMPWDWJPJ-UDIODXGTSA-N
MW377.48 g/mol
LogP2.40
Rot. Bonds4

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

(2R,3S,5R)-5-[2-(cyclopropylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine (PubChem CID 90127819) has the molecular formula C21H29F2N3O and a molecular weight of 377.48 g/mol. Its IUPAC name is (2R,3S,5R)-5-[2-(cyclopropylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine.

Molecular Properties

Compound Name(2R,3S,5R)-5-[2-(cyclopropylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine
PubChem CID90127819
Molecular FormulaC21H29F2N3O
Molecular Weight377.48 g/mol
Exact Mass377.23
IUPAC Name(2R,3S,5R)-5-[2-(cyclopropylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine
SMILESN[C@H]1C[C@@H](N2CC3CN(CC4CC4)CC3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C21H29F2N3O/c22-16-3-4-19(23)18(5-16)21-20(24)6-17(12-27-21)26-10-14-8-25(7-13-1-2-13)9-15(14)11-26/h3-5,13-15,17,20-21H,1-2,6-12,24H2/t14?,15?,17-,20+,21-/m1/s1
InChIKeyNPSUCEMPWDWJPJ-UDIODXGTSA-N
XLogP2.40
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-[2-(cyclopropylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine?
The IUPAC name of (2R,3S,5R)-5-[2-(cyclopropylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine (CID 90127819) is (2R,3S,5R)-5-[2-(cyclopropylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine.
What is the SMILES notation for (2R,3S,5R)-5-[2-(cyclopropylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine?
The canonical SMILES for (2R,3S,5R)-5-[2-(cyclopropylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine is N[C@H]1C[C@@H](N2CC3CN(CC4CC4)CC3C2)CO[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of (2R,3S,5R)-5-[2-(cyclopropylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine?
The InChIKey is NPSUCEMPWDWJPJ-UDIODXGTSA-N. The full InChI is InChI=1S/C21H29F2N3O/c22-16-3-4-19(23)18(5-16)21-20(24)6-17(12-27-21)26-10-14-8-25(7-13-1-2-13)9-15(14)11-26/h3-5,13-15,17,20-21H,1-2,6-12,24H2/t14?,15?,17-,20+,21-/m1/s1.
What are the key properties of (2R,3S,5R)-5-[2-(cyclopropylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine?
(2R,3S,5R)-5-[2-(cyclopropylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine has a molecular weight of 377.48 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-[2-(cyclopropylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine is sourced from PubChem (CID 90127819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).