3-[[4-(prop-2-enylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C19H20N2O4 — CID 56796384

IUPAC3-[[4-(prop-2-enylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC=CCNC(=O)c1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc1
InChIInChI=1S/C19H20N2O4/c1-2-9-20-17(22)11-5-7-14(8-6-11)21-18(23)15-12-3-4-13(10-12)16(15)19(24)25/h2-8,12-13,15-16H,1,9-10H2,(H,20,22)(H,21,23)(H,24,25)
InChIKeyFHPPARNASWIELB-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.06
Rot. Bonds6

About 3-[[4-(prop-2-enylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[[4-(prop-2-enylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 56796384) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-[[4-(prop-2-enylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(prop-2-enylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID56796384
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name3-[[4-(prop-2-enylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC=CCNC(=O)c1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc1
InChIInChI=1S/C19H20N2O4/c1-2-9-20-17(22)11-5-7-14(8-6-11)21-18(23)15-12-3-4-13(10-12)16(15)19(24)25/h2-8,12-13,15-16H,1,9-10H2,(H,20,22)(H,21,23)(H,24,25)
InChIKeyFHPPARNASWIELB-UHFFFAOYSA-N
XLogP2.06
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3S,4R)-3-[[4-(ethylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124823877
(1R,2S,3R,4R)-3-[[4-(propylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98431638
3-[[4-(propylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 56797518
(1R,2S,3R,4R)-3-[[4-(2-methylpropylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98251749
(1R,2R,3R,4R)-3-[[4-(cyclopropylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124724990
(1R,2S,3R,4R)-3-[[4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98260530
3-[[4-(2-methylbutan-2-ylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 56797500
(1R,2S,3R,4R)-3-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98378310
3-amino-N-[4-(prop-2-enylcarbamoyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119740941
(1R,2S,3R,4R)-2-N,3-N-bis(prop-2-enyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 98532681
(1R,2S,3S,4S)-3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40636044
(1S,2S,3S,4R)-3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98271082

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(prop-2-enylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[[4-(prop-2-enylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 56796384) is 3-[[4-(prop-2-enylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[[4-(prop-2-enylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[[4-(prop-2-enylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is C=CCNC(=O)c1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc1.
What is the InChIKey of 3-[[4-(prop-2-enylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is FHPPARNASWIELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-2-9-20-17(22)11-5-7-14(8-6-11)21-18(23)15-12-3-4-13(10-12)16(15)19(24)25/h2-8,12-13,15-16H,1,9-10H2,(H,20,22)(H,21,23)(H,24,25).
What are the key properties of 3-[[4-(prop-2-enylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[[4-(prop-2-enylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 340.38 g/mol, XLogP of 2.06, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(prop-2-enylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 56796384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).