3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H16FNO3 — CID 6470679

IUPAC3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1cc(F)ccc1NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C16H16FNO3/c1-8-6-11(17)4-5-12(8)18-15(19)13-9-2-3-10(7-9)14(13)16(20)21/h2-6,9-10,13-14H,7H2,1H3,(H,18,19)(H,20,21)
InChIKeyCSZGBLQELAAZIK-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.60
Rot. Bonds3

About 3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 6470679) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is 3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID6470679
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Name3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1cc(F)ccc1NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C16H16FNO3/c1-8-6-11(17)4-5-12(8)18-15(19)13-9-2-3-10(7-9)14(13)16(20)21/h2-6,9-10,13-14H,7H2,1H3,(H,18,19)(H,20,21)
InChIKeyCSZGBLQELAAZIK-UHFFFAOYSA-N
XLogP2.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,3R,4R)-3-[(2,4-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18390351
(1R,2R,3S,4R)-3-[(2,4-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124581110
(1S,2S,3S,4S)-3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18558014
(1R,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124714769
(1R,2S,3R,4R)-3-[(4-acetamido-3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98219368
(1R,2S,3S,4R)-3-[(2-methyl-4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98336522
(1S,2R,3R,4R)-3-[(2,3,4-trifluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 50938516
(1R,2S,3R,4S)-3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11880219
(1R,2R,3R,4R)-3-[(3-fluoro-4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124715297
(1R,2S,3S,4R)-3-[(5-chloro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18390508
3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2885929
(1R,2S,3S,4S)-3-[(3-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11881903

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 6470679) is 3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1cc(F)ccc1NC(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is CSZGBLQELAAZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-8-6-11(17)4-5-12(8)18-15(19)13-9-2-3-10(7-9)14(13)16(20)21/h2-6,9-10,13-14H,7H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 289.31 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 6470679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).