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

C16H18FNO3 — CID 17379130

IUPAC3-[(3-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1C(=O)Nc1cccc(F)c1
InChIInChI=1S/C16H18FNO3/c17-11-2-1-3-12(8-11)18-15(19)13-9-4-6-10(7-5-9)14(13)16(20)21/h1-3,8-10,13-14H,4-7H2,(H,18,19)(H,20,21)
InChIKeyUGXVOLFSVKRLSU-UHFFFAOYSA-N
MW291.32 g/mol
LogP2.90
Rot. Bonds3

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

3-[(3-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 17379130) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID17379130
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name3-[(3-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1C(=O)Nc1cccc(F)c1
InChIInChI=1S/C16H18FNO3/c17-11-2-1-3-12(8-11)18-15(19)13-9-4-6-10(7-5-9)14(13)16(20)21/h1-3,8-10,13-14H,4-7H2,(H,18,19)(H,20,21)
InChIKeyUGXVOLFSVKRLSU-UHFFFAOYSA-N
XLogP2.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3S)-3-(phenylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
CID 1400202
(1R,2R,3R,4R)-3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 6359767
(2R,3S)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 40636498
(1R,5R)-N-(3-fluorophenyl)-3-azabicyclo[3.2.1]octane-8-carboxamide
CID 98779497
(1R,2S,3S,4S)-3-[(3-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11881903
(1S,2R,3S,4R)-3-[(3-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 50903457
(1S,2S,3R,4S)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557826
3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4047068
3-[(3-chlorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 17386945
(1S,2S,3S,4R)-3-(phenylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 1216637
(1S,2R,3S,4S)-3-[(3-methoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51021594
trans-(1S,3S)-1-N,3-N-bis(3-fluorophenyl)cyclohexane-1,3-dicarboxamide
CID 7832111

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[(3-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 17379130) is 3-[(3-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[(3-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[(3-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1C(=O)Nc1cccc(F)c1.
What is the InChIKey of 3-[(3-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is UGXVOLFSVKRLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3/c17-11-2-1-3-12(8-11)18-15(19)13-9-4-6-10(7-5-9)14(13)16(20)21/h1-3,8-10,13-14H,4-7H2,(H,18,19)(H,20,21).
What are the key properties of 3-[(3-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[(3-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 291.32 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 17379130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).