(3aR,6aS)-5-[1-(4-fluorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C15H21FN2 — CID 114042211

IUPAC(3aR,6aS)-5-[1-(4-fluorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC(c1ccc(F)cc1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C15H21FN2/c1-2-15(11-3-5-14(16)6-4-11)18-9-12-7-17-8-13(12)10-18/h3-6,12-13,15,17H,2,7-10H2,1H3/t12-,13+,15?
InChIKeyHIMFLNDJATVPDK-NNQSOWQGSA-N
MW248.34 g/mol
LogP2.43
Rot. Bonds3

About (3aR,6aS)-5-[1-(4-fluorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

(3aR,6aS)-5-[1-(4-fluorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 114042211) has the molecular formula C15H21FN2 and a molecular weight of 248.34 g/mol. Its IUPAC name is (3aR,6aS)-5-[1-(4-fluorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-[1-(4-fluorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID114042211
Molecular FormulaC15H21FN2
Molecular Weight248.34 g/mol
Exact Mass248.17
IUPAC Name(3aR,6aS)-5-[1-(4-fluorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC(c1ccc(F)cc1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C15H21FN2/c1-2-15(11-3-5-14(16)6-4-11)18-9-12-7-17-8-13(12)10-18/h3-6,12-13,15,17H,2,7-10H2,1H3/t12-,13+,15?
InChIKeyHIMFLNDJATVPDK-NNQSOWQGSA-N
XLogP2.43
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[1-(4-methylphenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211953
(3aR,6aS)-5-[1-(4-chlorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042222
4-ethyl-5-[1-(4-fluorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66208105
1-[(1R)-1-(4-fluorophenyl)propyl]piperazine
CID 28798751
(3aR,6aS)-5-[1-(4-iodophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114083159
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CID 65244836
1-(azetidin-3-yl)-4-[1-(3-fluorophenyl)propyl]piperazine
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4-[1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)propyl]phenol
CID 102678369
(4aS,7aS)-6-[1-(4-ethylphenyl)propyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
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5-[1-(5-fluoro-2-pyridinyl)propyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[1-(4-fluorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-5-[1-(4-fluorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 114042211) is (3aR,6aS)-5-[1-(4-fluorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-[1-(4-fluorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-[1-(4-fluorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCC(c1ccc(F)cc1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-[1-(4-fluorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is HIMFLNDJATVPDK-NNQSOWQGSA-N. The full InChI is InChI=1S/C15H21FN2/c1-2-15(11-3-5-14(16)6-4-11)18-9-12-7-17-8-13(12)10-18/h3-6,12-13,15,17H,2,7-10H2,1H3/t12-,13+,15?.
What are the key properties of (3aR,6aS)-5-[1-(4-fluorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aR,6aS)-5-[1-(4-fluorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 248.34 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[1-(4-fluorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 114042211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).