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

C18H23NO3 — CID 5499782

IUPAC[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-phenoxyacetate
SMILESCC1(C)[C@H]2CC[C@]1(C)/C(=N\OC(=O)COc1ccccc1)C2
InChIInChI=1S/C18H23NO3/c1-17(2)13-9-10-18(17,3)15(11-13)19-22-16(20)12-21-14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3/b19-15-/t13-,18+/m0/s1
InChIKeyWWHAKGBWCWQPQN-KTLCBTTASA-N
MW301.39 g/mol
LogP3.81
Rot. Bonds4

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

[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-phenoxyacetate (PubChem CID 5499782) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is [(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-phenoxyacetate.

Molecular Properties

Compound Name[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-phenoxyacetate
PubChem CID5499782
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-phenoxyacetate
SMILESCC1(C)[C@H]2CC[C@]1(C)/C(=N\OC(=O)COc1ccccc1)C2
InChIInChI=1S/C18H23NO3/c1-17(2)13-9-10-18(17,3)15(11-13)19-22-16(20)12-21-14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3/b19-15-/t13-,18+/m0/s1
InChIKeyWWHAKGBWCWQPQN-KTLCBTTASA-N
XLogP3.81
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.81
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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Frequently Asked Questions

What is the IUPAC name of [(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-phenoxyacetate?
The IUPAC name of [(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-phenoxyacetate (CID 5499782) is [(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-phenoxyacetate.
What is the SMILES notation for [(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-phenoxyacetate?
The canonical SMILES for [(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-phenoxyacetate is CC1(C)[C@H]2CC[C@]1(C)/C(=N\OC(=O)COc1ccccc1)C2.
What is the InChIKey of [(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-phenoxyacetate?
The InChIKey is WWHAKGBWCWQPQN-KTLCBTTASA-N. The full InChI is InChI=1S/C18H23NO3/c1-17(2)13-9-10-18(17,3)15(11-13)19-22-16(20)12-21-14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3/b19-15-/t13-,18+/m0/s1.
What are the key properties of [(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-phenoxyacetate?
[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-phenoxyacetate has a molecular weight of 301.39 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-phenoxyacetate is sourced from PubChem (CID 5499782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).