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

C18H19FN2O4 — CID 119151996

IUPAC3-[[3-(dimethylcarbamoyl)-4-fluorophenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCN(C)C(=O)c1cc(NC(=O)C2C3C=CC(C3)C2C(=O)O)ccc1F
InChIInChI=1S/C18H19FN2O4/c1-21(2)17(23)12-8-11(5-6-13(12)19)20-16(22)14-9-3-4-10(7-9)15(14)18(24)25/h3-6,8-10,14-15H,7H2,1-2H3,(H,20,22)(H,24,25)
InChIKeyJRNMNMNOOSOXIJ-UHFFFAOYSA-N
MW346.36 g/mol
LogP1.99
Rot. Bonds4

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

3-[[3-(dimethylcarbamoyl)-4-fluorophenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 119151996) has the molecular formula C18H19FN2O4 and a molecular weight of 346.36 g/mol. Its IUPAC name is 3-[[3-(dimethylcarbamoyl)-4-fluorophenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[3-(dimethylcarbamoyl)-4-fluorophenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID119151996
Molecular FormulaC18H19FN2O4
Molecular Weight346.36 g/mol
Exact Mass346.13
IUPAC Name3-[[3-(dimethylcarbamoyl)-4-fluorophenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCN(C)C(=O)c1cc(NC(=O)C2C3C=CC(C3)C2C(=O)O)ccc1F
InChIInChI=1S/C18H19FN2O4/c1-21(2)17(23)12-8-11(5-6-13(12)19)20-16(22)14-9-3-4-10(7-9)15(14)18(24)25/h3-6,8-10,14-15H,7H2,1-2H3,(H,20,22)(H,24,25)
InChIKeyJRNMNMNOOSOXIJ-UHFFFAOYSA-N
XLogP1.99
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-chloro-4-(dimethylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 47704296
(1R,2S,3S,4R)-3-[[3-chloro-4-(dimethylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98472800
(1R,2R,3R,4R)-3-[(3,4-difluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124712093
(1R,2S,3S,4R)-3-[(3-chloro-4-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98287439
(1R,2R,3R,4R)-3-[(3-fluoro-4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124715297
(1S,2S,3S,4R)-3-[(3,4-difluorophenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 100731817
(1S,2R,3S,4R)-3-[(3-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 50903457
(1R,2S,3S,4S)-3-[(3-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11881903
(1R,2S,3R,4R)-3-[[4-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98449072
(1S,2R,3R,4R)-3-[(3,4-dibromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 50937493
(1R,2S,3S,4R)-3-[(3-chloro-4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98292039
3-(naphthalen-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3097308

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(dimethylcarbamoyl)-4-fluorophenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[[3-(dimethylcarbamoyl)-4-fluorophenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 119151996) is 3-[[3-(dimethylcarbamoyl)-4-fluorophenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[[3-(dimethylcarbamoyl)-4-fluorophenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[[3-(dimethylcarbamoyl)-4-fluorophenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CN(C)C(=O)c1cc(NC(=O)C2C3C=CC(C3)C2C(=O)O)ccc1F.
What is the InChIKey of 3-[[3-(dimethylcarbamoyl)-4-fluorophenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is JRNMNMNOOSOXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O4/c1-21(2)17(23)12-8-11(5-6-13(12)19)20-16(22)14-9-3-4-10(7-9)15(14)18(24)25/h3-6,8-10,14-15H,7H2,1-2H3,(H,20,22)(H,24,25).
What are the key properties of 3-[[3-(dimethylcarbamoyl)-4-fluorophenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[[3-(dimethylcarbamoyl)-4-fluorophenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 346.36 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(dimethylcarbamoyl)-4-fluorophenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 119151996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).