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

C19H21NO3 — CID 22525362

IUPAC[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 1-benzofuran-2-carboxylate
SMILESCC1(C)[C@@H]2CC[C@]1(C)/C(=N\OC(=O)c1cc3ccccc3o1)C2
InChIInChI=1S/C19H21NO3/c1-18(2)13-8-9-19(18,3)16(11-13)20-23-17(21)15-10-12-6-4-5-7-14(12)22-15/h4-7,10,13H,8-9,11H2,1-3H3/b20-16-/t13-,19-/m1/s1
InChIKeyPNRLHEDQDUTSJZ-MLNVVSDNSA-N
MW311.38 g/mol
LogP4.79
Rot. Bonds2

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

[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 1-benzofuran-2-carboxylate (PubChem CID 22525362) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is [(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 1-benzofuran-2-carboxylate
PubChem CID22525362
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 1-benzofuran-2-carboxylate
SMILESCC1(C)[C@@H]2CC[C@]1(C)/C(=N\OC(=O)c1cc3ccccc3o1)C2
InChIInChI=1S/C19H21NO3/c1-18(2)13-8-9-19(18,3)16(11-13)20-23-17(21)15-10-12-6-4-5-7-14(12)22-15/h4-7,10,13H,8-9,11H2,1-3H3/b20-16-/t13-,19-/m1/s1
InChIKeyPNRLHEDQDUTSJZ-MLNVVSDNSA-N
XLogP4.79
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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] 2-oxochromene-3-carboxylate
CID 22524906
[(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
[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,6-difluorobenzoate
CID 23308451
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
tert-butyl 1-benzofuran-2-carboxylate
CID 63896278
[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] adamantane-1-carboxylate
CID 123857460
1,7,7-trimethyl-N-(naphthalen-1-ylmethoxy)bicyclo[2.2.1]heptan-2-imine
CID 73122063
[(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
N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]quinoline-2-carboxamide
CID 23327836
[(E)-1-(1-benzofuran-2-yl)ethylideneamino] acetate
CID 53467236

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 1-benzofuran-2-carboxylate?
The IUPAC name of [(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 1-benzofuran-2-carboxylate (CID 22525362) is [(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 1-benzofuran-2-carboxylate.
What is the SMILES notation for [(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 1-benzofuran-2-carboxylate?
The canonical SMILES for [(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 1-benzofuran-2-carboxylate is CC1(C)[C@@H]2CC[C@]1(C)/C(=N\OC(=O)c1cc3ccccc3o1)C2.
What is the InChIKey of [(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 1-benzofuran-2-carboxylate?
The InChIKey is PNRLHEDQDUTSJZ-MLNVVSDNSA-N. The full InChI is InChI=1S/C19H21NO3/c1-18(2)13-8-9-19(18,3)16(11-13)20-23-17(21)15-10-12-6-4-5-7-14(12)22-15/h4-7,10,13H,8-9,11H2,1-3H3/b20-16-/t13-,19-/m1/s1.
What are the key properties of [(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 1-benzofuran-2-carboxylate?
[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 1-benzofuran-2-carboxylate has a molecular weight of 311.38 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 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] 1-benzofuran-2-carboxylate is sourced from PubChem (CID 22525362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).