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

C17H25FN2 — CID 66208105

IUPAC4-ethyl-5-[1-(4-fluorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC(c1ccc(F)cc1)N1CC2CNCC2C1CC
InChIInChI=1S/C17H25FN2/c1-3-16(12-5-7-14(18)8-6-12)20-11-13-9-19-10-15(13)17(20)4-2/h5-8,13,15-17,19H,3-4,9-11H2,1-2H3
InChIKeyZTJJNHQAFXHAOJ-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.21
Rot. Bonds4

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

4-ethyl-5-[1-(4-fluorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66208105) has the molecular formula C17H25FN2 and a molecular weight of 276.40 g/mol. Its IUPAC name is 4-ethyl-5-[1-(4-fluorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4-ethyl-5-[1-(4-fluorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66208105
Molecular FormulaC17H25FN2
Molecular Weight276.40 g/mol
Exact Mass276.20
IUPAC Name4-ethyl-5-[1-(4-fluorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC(c1ccc(F)cc1)N1CC2CNCC2C1CC
InChIInChI=1S/C17H25FN2/c1-3-16(12-5-7-14(18)8-6-12)20-11-13-9-19-10-15(13)17(20)4-2/h5-8,13,15-17,19H,3-4,9-11H2,1-2H3
InChIKeyZTJJNHQAFXHAOJ-UHFFFAOYSA-N
XLogP3.21
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3aR,6aS)-5-[1-(4-fluorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042211
5-[1-(3,4-difluorophenyl)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66208119
4-ethyl-5-(2-methoxy-1-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 103465101
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
2-[1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]phenol
CID 66207712
5-(1-cyclopropylethyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210236
1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 77114648
4-ethyl-5-[1-(3-methoxyphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210239
5-[[3-(difluoromethyl)phenyl]methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 115527278
1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butan-2-ol
CID 66208369
3-[1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]benzonitrile
CID 66207915

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[1-(4-fluorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 4-ethyl-5-[1-(4-fluorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66208105) is 4-ethyl-5-[1-(4-fluorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4-ethyl-5-[1-(4-fluorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4-ethyl-5-[1-(4-fluorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCC(c1ccc(F)cc1)N1CC2CNCC2C1CC.
What is the InChIKey of 4-ethyl-5-[1-(4-fluorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is ZTJJNHQAFXHAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2/c1-3-16(12-5-7-14(18)8-6-12)20-11-13-9-19-10-15(13)17(20)4-2/h5-8,13,15-17,19H,3-4,9-11H2,1-2H3.
What are the key properties of 4-ethyl-5-[1-(4-fluorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
4-ethyl-5-[1-(4-fluorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 276.40 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[1-(4-fluorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66208105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).