1-[1-(2-fluorophenyl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole

C17H24FN3 — CID 156608575

IUPAC1-[1-(2-fluorophenyl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
SMILESFc1ccccc1N1CCC(N2CCC3CNCC32)CC1
InChIInChI=1S/C17H24FN3/c18-15-3-1-2-4-16(15)20-8-6-14(7-9-20)21-10-5-13-11-19-12-17(13)21/h1-4,13-14,17,19H,5-12H2
InChIKeyPYTJYWHFHWTNSU-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.09
Rot. Bonds2

About 1-[1-(2-fluorophenyl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole

1-[1-(2-fluorophenyl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole (PubChem CID 156608575) has the molecular formula C17H24FN3 and a molecular weight of 289.40 g/mol. Its IUPAC name is 1-[1-(2-fluorophenyl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole.

Molecular Properties

Compound Name1-[1-(2-fluorophenyl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
PubChem CID156608575
Molecular FormulaC17H24FN3
Molecular Weight289.40 g/mol
Exact Mass289.20
IUPAC Name1-[1-(2-fluorophenyl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
SMILESFc1ccccc1N1CCC(N2CCC3CNCC32)CC1
InChIInChI=1S/C17H24FN3/c18-15-3-1-2-4-16(15)20-8-6-14(7-9-20)21-10-5-13-11-19-12-17(13)21/h1-4,13-14,17,19H,5-12H2
InChIKeyPYTJYWHFHWTNSU-UHFFFAOYSA-N
XLogP2.09
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluorophenyl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole?
The IUPAC name of 1-[1-(2-fluorophenyl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole (CID 156608575) is 1-[1-(2-fluorophenyl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole.
What is the SMILES notation for 1-[1-(2-fluorophenyl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole?
The canonical SMILES for 1-[1-(2-fluorophenyl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole is Fc1ccccc1N1CCC(N2CCC3CNCC32)CC1.
What is the InChIKey of 1-[1-(2-fluorophenyl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole?
The InChIKey is PYTJYWHFHWTNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3/c18-15-3-1-2-4-16(15)20-8-6-14(7-9-20)21-10-5-13-11-19-12-17(13)21/h1-4,13-14,17,19H,5-12H2.
What are the key properties of 1-[1-(2-fluorophenyl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole?
1-[1-(2-fluorophenyl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole has a molecular weight of 289.40 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluorophenyl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole is sourced from PubChem (CID 156608575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).