1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-fluoropropan-2-ol

C9H17FN2O — CID 131090330

IUPAC1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-fluoropropan-2-ol
SMILESOC(CF)CN1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C9H17FN2O/c10-1-9(13)6-12-4-7-2-11-3-8(7)5-12/h7-9,11,13H,1-6H2/t7-,8+,9?
InChIKeyIXZCRFZKOKTTOD-JVHMLUBASA-N
MW188.25 g/mol
LogP-0.53
Rot. Bonds3

About 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-fluoropropan-2-ol

1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-fluoropropan-2-ol (PubChem CID 131090330) has the molecular formula C9H17FN2O and a molecular weight of 188.25 g/mol. Its IUPAC name is 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-fluoropropan-2-ol.

Molecular Properties

Compound Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-fluoropropan-2-ol
PubChem CID131090330
Molecular FormulaC9H17FN2O
Molecular Weight188.25 g/mol
Exact Mass188.13
IUPAC Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-fluoropropan-2-ol
SMILESOC(CF)CN1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C9H17FN2O/c10-1-9(13)6-12-4-7-2-11-3-8(7)5-12/h7-9,11,13H,1-6H2/t7-,8+,9?
InChIKeyIXZCRFZKOKTTOD-JVHMLUBASA-N
XLogP-0.53
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-fluoropropan-2-ol?
The IUPAC name of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-fluoropropan-2-ol (CID 131090330) is 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-fluoropropan-2-ol.
What is the SMILES notation for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-fluoropropan-2-ol?
The canonical SMILES for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-fluoropropan-2-ol is OC(CF)CN1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-fluoropropan-2-ol?
The InChIKey is IXZCRFZKOKTTOD-JVHMLUBASA-N. The full InChI is InChI=1S/C9H17FN2O/c10-1-9(13)6-12-4-7-2-11-3-8(7)5-12/h7-9,11,13H,1-6H2/t7-,8+,9?.
What are the key properties of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-fluoropropan-2-ol?
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-fluoropropan-2-ol has a molecular weight of 188.25 g/mol, XLogP of -0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-fluoropropan-2-ol is sourced from PubChem (CID 131090330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).