4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-2-fluorobenzoic acid

C16H20FNO2 — CID 106699329

IUPAC4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(CN2CCCC3CCCC32)cc1F
InChIInChI=1S/C16H20FNO2/c17-14-9-11(6-7-13(14)16(19)20)10-18-8-2-4-12-3-1-5-15(12)18/h6-7,9,12,15H,1-5,8,10H2,(H,19,20)
InChIKeyLDDGRDFXIDLVLA-UHFFFAOYSA-N
MW277.34 g/mol
LogP3.29
Rot. Bonds3

About 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-2-fluorobenzoic acid

4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-2-fluorobenzoic acid (PubChem CID 106699329) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-2-fluorobenzoic acid
PubChem CID106699329
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(CN2CCCC3CCCC32)cc1F
InChIInChI=1S/C16H20FNO2/c17-14-9-11(6-7-13(14)16(19)20)10-18-8-2-4-12-3-1-5-15(12)18/h6-7,9,12,15H,1-5,8,10H2,(H,19,20)
InChIKeyLDDGRDFXIDLVLA-UHFFFAOYSA-N
XLogP3.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-2-fluorobenzoic acid with MolForge

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Related Compounds

4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-2-methoxybenzoic acid
CID 106793672
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-fluorophenol
CID 107694123
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorobenzoic acid
CID 106699233
(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 96661922
3-[(2-cyclohexylpyrrolidin-1-yl)methyl]benzoic acid
CID 122028648
[5-[(2-cyclopentylpyrrolidin-1-yl)methyl]-2-fluorophenyl]methanamine
CID 107878335
2-fluoro-4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzoic acid
CID 106699359
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-2-chlorophenol
CID 82980644
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-2-fluoroaniline
CID 82747102
5-[(2-cyclopentylpyrrolidin-1-yl)methyl]-2-fluorobenzonitrile
CID 103758407
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(2,4-difluorophenyl)ethanone
CID 43228924
2-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)phenyl]propanoic acid
CID 105346070

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-2-fluorobenzoic acid?
The IUPAC name of 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-2-fluorobenzoic acid (CID 106699329) is 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-2-fluorobenzoic acid.
What is the SMILES notation for 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-2-fluorobenzoic acid?
The canonical SMILES for 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-2-fluorobenzoic acid is O=C(O)c1ccc(CN2CCCC3CCCC32)cc1F.
What is the InChIKey of 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-2-fluorobenzoic acid?
The InChIKey is LDDGRDFXIDLVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO2/c17-14-9-11(6-7-13(14)16(19)20)10-18-8-2-4-12-3-1-5-15(12)18/h6-7,9,12,15H,1-5,8,10H2,(H,19,20).
What are the key properties of 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-2-fluorobenzoic acid?
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-2-fluorobenzoic acid has a molecular weight of 277.34 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-2-fluorobenzoic acid is sourced from PubChem (CID 106699329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).