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

C16H17FN2O2 — CID 107882976

IUPAC2-[(3-cyano-4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESN#Cc1cc(CN2CC3CCCC3C2C(=O)O)ccc1F
InChIInChI=1S/C16H17FN2O2/c17-14-5-4-10(6-12(14)7-18)8-19-9-11-2-1-3-13(11)15(19)16(20)21/h4-6,11,13,15H,1-3,8-9H2,(H,20,21)
InChIKeyZAMZXSVGXRXVNB-UHFFFAOYSA-N
MW288.32 g/mol
LogP2.38
Rot. Bonds3

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

2-[(3-cyano-4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 107882976) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 2-[(3-cyano-4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-cyano-4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID107882976
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name2-[(3-cyano-4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESN#Cc1cc(CN2CC3CCCC3C2C(=O)O)ccc1F
InChIInChI=1S/C16H17FN2O2/c17-14-5-4-10(6-12(14)7-18)8-19-9-11-2-1-3-13(11)15(19)16(20)21/h4-6,11,13,15H,1-3,8-9H2,(H,20,21)
InChIKeyZAMZXSVGXRXVNB-UHFFFAOYSA-N
XLogP2.38
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3-cyano-4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid with MolForge

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Related Compounds

2-[(4-bromo-3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895881
2-[(4-hydroxy-3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895978
2-[(3,5-dimethylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895215
2-[(3-hydroxy-4-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895997
5-[(2-cyclopentylpyrrolidin-1-yl)methyl]-2-fluorobenzonitrile
CID 103758407
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 107882866
2-fluoro-5-[[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methyl]benzonitrile
CID 129480461
2-fluoro-5-[[(2R)-2-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methyl]benzonitrile
CID 129480463
2-fluoro-5-[[(2R)-2-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methyl]benzonitrile
CID 129480462
1-[(3-cyano-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 114012420
2-[(5-nitrothiophen-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895839
2-(3-bromo-4-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 107275670

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-[(3-cyano-4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 107882976) is 2-[(3-cyano-4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-[(3-cyano-4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-[(3-cyano-4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is N#Cc1cc(CN2CC3CCCC3C2C(=O)O)ccc1F.
What is the InChIKey of 2-[(3-cyano-4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is ZAMZXSVGXRXVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c17-14-5-4-10(6-12(14)7-18)8-19-9-11-2-1-3-13(11)15(19)16(20)21/h4-6,11,13,15H,1-3,8-9H2,(H,20,21).
What are the key properties of 2-[(3-cyano-4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-[(3-cyano-4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 288.32 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 107882976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).