5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde

C18H21F2N3O2 — CID 90127715

IUPAC5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde
SMILESN[C@H]1C[C@@H](N2CC3=C(CN(C=O)C3)C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C18H21F2N3O2/c19-13-1-2-16(20)15(3-13)18-17(21)4-14(9-25-18)23-7-11-5-22(10-24)6-12(11)8-23/h1-3,10,14,17-18H,4-9,21H2/t14-,17+,18-/m1/s1
InChIKeyQMUDGYICCAJXDQ-FHLIZLRMSA-N
MW349.38 g/mol
LogP1.21
Rot. Bonds3

About 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde

5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde (PubChem CID 90127715) has the molecular formula C18H21F2N3O2 and a molecular weight of 349.38 g/mol. Its IUPAC name is 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde
PubChem CID90127715
Molecular FormulaC18H21F2N3O2
Molecular Weight349.38 g/mol
Exact Mass349.16
IUPAC Name5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde
SMILESN[C@H]1C[C@@H](N2CC3=C(CN(C=O)C3)C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C18H21F2N3O2/c19-13-1-2-16(20)15(3-13)18-17(21)4-14(9-25-18)23-7-11-5-22(10-24)6-12(11)8-23/h1-3,10,14,17-18H,4-9,21H2/t14-,17+,18-/m1/s1
InChIKeyQMUDGYICCAJXDQ-FHLIZLRMSA-N
XLogP1.21
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde?
The IUPAC name of 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde (CID 90127715) is 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde?
The canonical SMILES for 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde is N[C@H]1C[C@@H](N2CC3=C(CN(C=O)C3)C2)CO[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde?
The InChIKey is QMUDGYICCAJXDQ-FHLIZLRMSA-N. The full InChI is InChI=1S/C18H21F2N3O2/c19-13-1-2-16(20)15(3-13)18-17(21)4-14(9-25-18)23-7-11-5-22(10-24)6-12(11)8-23/h1-3,10,14,17-18H,4-9,21H2/t14-,17+,18-/m1/s1.
What are the key properties of 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde?
5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde has a molecular weight of 349.38 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde is sourced from PubChem (CID 90127715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).