4-[[3-(3-fluorophenyl)-2-hydroxypropyl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid

C19H24FNO4 — CID 167890612

IUPAC4-[[3-(3-fluorophenyl)-2-hydroxypropyl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(C(=O)NCC(O)Cc3cccc(F)c3)(CC1)CC2
InChIInChI=1S/C19H24FNO4/c20-14-3-1-2-13(10-14)11-15(22)12-21-16(23)18-4-7-19(8-5-18,9-6-18)17(24)25/h1-3,10,15,22H,4-9,11-12H2,(H,21,23)(H,24,25)
InChIKeyWQXSWQIPXXTZTR-UHFFFAOYSA-N
MW349.40 g/mol
LogP2.27
Rot. Bonds6

About 4-[[3-(3-fluorophenyl)-2-hydroxypropyl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[3-(3-fluorophenyl)-2-hydroxypropyl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 167890612) has the molecular formula C19H24FNO4 and a molecular weight of 349.40 g/mol. Its IUPAC name is 4-[[3-(3-fluorophenyl)-2-hydroxypropyl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(3-fluorophenyl)-2-hydroxypropyl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID167890612
Molecular FormulaC19H24FNO4
Molecular Weight349.40 g/mol
Exact Mass349.17
IUPAC Name4-[[3-(3-fluorophenyl)-2-hydroxypropyl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(C(=O)NCC(O)Cc3cccc(F)c3)(CC1)CC2
InChIInChI=1S/C19H24FNO4/c20-14-3-1-2-13(10-14)11-15(22)12-21-16(23)18-4-7-19(8-5-18,9-6-18)17(24)25/h1-3,10,15,22H,4-9,11-12H2,(H,21,23)(H,24,25)
InChIKeyWQXSWQIPXXTZTR-UHFFFAOYSA-N
XLogP2.27
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[3-(3-fluorophenyl)-2-hydroxypropyl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid with MolForge

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Related Compounds

1-(3-fluorophenyl)-N-(2-hydroxy-3-phenylpropyl)cyclopropane-1-carboxamide
CID 111386384
4-[[3-(3-fluorophenyl)-2-hydroxypropyl]carbamoylamino]butanoic acid
CID 122021939
1-(3-fluorophenyl)-3-(4-fluorophenyl)propan-2-ol
CID 60798027
1-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid
CID 119176556
1-[1-(3-fluorophenyl)propan-2-yl]-4-methylpiperidine-4-carboxylic acid
CID 114834742
disodium;2-[(3-fluorophenyl)methyl]propanedioic acid;hydride
CID 174597525
1-(3-fluorophenyl)-3-naphthalen-2-ylpropan-2-ol
CID 105079027
(2S)-2-(fluoroamino)-3-(3-fluorophenyl)propanoic acid
CID 172693012
3-(3-fluorophenyl)-2-hydroxypropane-1-sulfonamide
CID 115039399
(2R)-2-amino-3-(3-fluorophenyl)propanoic acid;(2R)-3-(3-fluorophenyl)-2-hydroxypropanoic acid
CID 158153122
N-(cyanomethyl)-3-(3-fluorophenyl)-2-methylpropanamide
CID 122156072
3-(3-fluorophenyl)-2-(2-hydroxypropanoylamino)propanoic acid
CID 176961732

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-fluorophenyl)-2-hydroxypropyl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[[3-(3-fluorophenyl)-2-hydroxypropyl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 167890612) is 4-[[3-(3-fluorophenyl)-2-hydroxypropyl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-(3-fluorophenyl)-2-hydroxypropyl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[[3-(3-fluorophenyl)-2-hydroxypropyl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid is O=C(O)C12CCC(C(=O)NCC(O)Cc3cccc(F)c3)(CC1)CC2.
What is the InChIKey of 4-[[3-(3-fluorophenyl)-2-hydroxypropyl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is WQXSWQIPXXTZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNO4/c20-14-3-1-2-13(10-14)11-15(22)12-21-16(23)18-4-7-19(8-5-18,9-6-18)17(24)25/h1-3,10,15,22H,4-9,11-12H2,(H,21,23)(H,24,25).
What are the key properties of 4-[[3-(3-fluorophenyl)-2-hydroxypropyl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[[3-(3-fluorophenyl)-2-hydroxypropyl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 349.40 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-fluorophenyl)-2-hydroxypropyl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 167890612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).