[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate

C20H21NO4 — CID 22524906

IUPAC[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate
SMILESCC1(C)[C@@H]2CC[C@]1(C)/C(=N\OC(=O)c1cc3ccccc3oc1=O)C2
InChIInChI=1S/C20H21NO4/c1-19(2)13-8-9-20(19,3)16(11-13)21-25-18(23)14-10-12-6-4-5-7-15(12)24-17(14)22/h4-7,10,13H,8-9,11H2,1-3H3/b21-16-/t13-,20-/m1/s1
InChIKeyBGDRJDNVQAQSNL-DXKBWFRFSA-N
MW339.39 g/mol
LogP4.15
Rot. Bonds2

About [(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate

[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate (PubChem CID 22524906) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is [(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate
PubChem CID22524906
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate
SMILESCC1(C)[C@@H]2CC[C@]1(C)/C(=N\OC(=O)c1cc3ccccc3oc1=O)C2
InChIInChI=1S/C20H21NO4/c1-19(2)13-8-9-20(19,3)16(11-13)21-25-18(23)14-10-12-6-4-5-7-15(12)24-17(14)22/h4-7,10,13H,8-9,11H2,1-3H3/b21-16-/t13-,20-/m1/s1
InChIKeyBGDRJDNVQAQSNL-DXKBWFRFSA-N
XLogP4.15
TPSA68.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 1-benzofuran-2-carboxylate
CID 22525362
2-oxo-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]chromene-3-carboxamide
CID 23327882
[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 2-acetyloxybenzoate
CID 4773871
[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] benzoate
CID 4633669
[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-methylbenzoate
CID 23375277
[[1,7,7-trimethyl-4-(propan-2-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate
CID 4714539
[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,6-difluorobenzoate
CID 23308451
[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,6-difluorobenzoate
CID 23310258
[(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate
CID 6198199
[[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate
CID 4714500
[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-phenoxyacetate
CID 5499782
[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
CID 6383421

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate?
The IUPAC name of [(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate (CID 22524906) is [(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate?
The canonical SMILES for [(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate is CC1(C)[C@@H]2CC[C@]1(C)/C(=N\OC(=O)c1cc3ccccc3oc1=O)C2.
What is the InChIKey of [(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate?
The InChIKey is BGDRJDNVQAQSNL-DXKBWFRFSA-N. The full InChI is InChI=1S/C20H21NO4/c1-19(2)13-8-9-20(19,3)16(11-13)21-25-18(23)14-10-12-6-4-5-7-15(12)24-17(14)22/h4-7,10,13H,8-9,11H2,1-3H3/b21-16-/t13-,20-/m1/s1.
What are the key properties of [(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate?
[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate has a molecular weight of 339.39 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 22524906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).