(1R,2R,3S,4R)-3-[(3-methyl-4-pyridin-3-yloxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C21H20N2O4 — CID 124809901

IUPAC(1R,2R,3S,4R)-3-[(3-methyl-4-pyridin-3-yloxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1cc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3)ccc1Oc1cccnc1
InChIInChI=1S/C21H20N2O4/c1-12-9-15(6-7-17(12)27-16-3-2-8-22-11-16)23-20(24)18-13-4-5-14(10-13)19(18)21(25)26/h2-9,11,13-14,18-19H,10H2,1H3,(H,23,24)(H,25,26)/t13-,14-,18-,19+/m0/s1
InChIKeyRBILLJWLJNQMFZ-KODHJQJWSA-N
MW364.40 g/mol
LogP3.64
Rot. Bonds5

About (1R,2R,3S,4R)-3-[(3-methyl-4-pyridin-3-yloxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2R,3S,4R)-3-[(3-methyl-4-pyridin-3-yloxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 124809901) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is (1R,2R,3S,4R)-3-[(3-methyl-4-pyridin-3-yloxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4R)-3-[(3-methyl-4-pyridin-3-yloxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID124809901
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name(1R,2R,3S,4R)-3-[(3-methyl-4-pyridin-3-yloxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1cc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3)ccc1Oc1cccnc1
InChIInChI=1S/C21H20N2O4/c1-12-9-15(6-7-17(12)27-16-3-2-8-22-11-16)23-20(24)18-13-4-5-14(10-13)19(18)21(25)26/h2-9,11,13-14,18-19H,10H2,1H3,(H,23,24)(H,25,26)/t13-,14-,18-,19+/m0/s1
InChIKeyRBILLJWLJNQMFZ-KODHJQJWSA-N
XLogP3.64
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-3-[(3-methyl-4-pyridin-3-yloxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,4R)-3-[(3-methyl-4-pyridin-3-yloxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 124809901) is (1R,2R,3S,4R)-3-[(3-methyl-4-pyridin-3-yloxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4R)-3-[(3-methyl-4-pyridin-3-yloxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4R)-3-[(3-methyl-4-pyridin-3-yloxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1cc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3)ccc1Oc1cccnc1.
What is the InChIKey of (1R,2R,3S,4R)-3-[(3-methyl-4-pyridin-3-yloxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is RBILLJWLJNQMFZ-KODHJQJWSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-12-9-15(6-7-17(12)27-16-3-2-8-22-11-16)23-20(24)18-13-4-5-14(10-13)19(18)21(25)26/h2-9,11,13-14,18-19H,10H2,1H3,(H,23,24)(H,25,26)/t13-,14-,18-,19+/m0/s1.
What are the key properties of (1R,2R,3S,4R)-3-[(3-methyl-4-pyridin-3-yloxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3S,4R)-3-[(3-methyl-4-pyridin-3-yloxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 364.40 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R)-3-[(3-methyl-4-pyridin-3-yloxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 124809901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).