2-[1-(2,4-difluorophenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C16H19F2NO2 — CID 102895982

IUPAC2-[1-(2,4-difluorophenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCC(c1ccc(F)cc1F)N1CC2CCCC2C1C(=O)O
InChIInChI=1S/C16H19F2NO2/c1-9(12-6-5-11(17)7-14(12)18)19-8-10-3-2-4-13(10)15(19)16(20)21/h5-7,9-10,13,15H,2-4,8H2,1H3,(H,20,21)
InChIKeyHBWDWZSKBMHMKN-UHFFFAOYSA-N
MW295.33 g/mol
LogP3.21
Rot. Bonds3

About 2-[1-(2,4-difluorophenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

2-[1-(2,4-difluorophenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102895982) has the molecular formula C16H19F2NO2 and a molecular weight of 295.33 g/mol. Its IUPAC name is 2-[1-(2,4-difluorophenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-(2,4-difluorophenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID102895982
Molecular FormulaC16H19F2NO2
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name2-[1-(2,4-difluorophenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCC(c1ccc(F)cc1F)N1CC2CCCC2C1C(=O)O
InChIInChI=1S/C16H19F2NO2/c1-9(12-6-5-11(17)7-14(12)18)19-8-10-3-2-4-13(10)15(19)16(20)21/h5-7,9-10,13,15H,2-4,8H2,1H3,(H,20,21)
InChIKeyHBWDWZSKBMHMKN-UHFFFAOYSA-N
XLogP3.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 3931904
2-[1-(methylamino)-1-oxopropan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895396
1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904479
(2S)-1-[1-(2,5-difluorophenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 110838450
2-[4-[1-(2,4-difluorophenyl)ethyl]morpholin-2-yl]acetic acid
CID 66435876
3-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-3-yl]propanoic acid
CID 65072375
2-[(4-bromo-3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895881
1-[1-(2-chloro-4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 65056523
1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-ol
CID 110901948
2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895239
[(1R,2R)-2-aminocyclopentyl]-[4-[(1R)-1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone
CID 125146639
2-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]oxyacetic acid
CID 65065329

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-difluorophenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-[1-(2,4-difluorophenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102895982) is 2-[1-(2,4-difluorophenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-[1-(2,4-difluorophenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-[1-(2,4-difluorophenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is CC(c1ccc(F)cc1F)N1CC2CCCC2C1C(=O)O.
What is the InChIKey of 2-[1-(2,4-difluorophenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is HBWDWZSKBMHMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO2/c1-9(12-6-5-11(17)7-14(12)18)19-8-10-3-2-4-13(10)15(19)16(20)21/h5-7,9-10,13,15H,2-4,8H2,1H3,(H,20,21).
What are the key properties of 2-[1-(2,4-difluorophenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-[1-(2,4-difluorophenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 295.33 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-difluorophenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102895982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).