[[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C20H28BrNO4 — CID 4861553

IUPAC[[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC12CCC(CC1=NOC(=O)C13CCC(C)(C(=O)O1)C3(C)C)C2(C)CBr
InChIInChI=1S/C20H28BrNO4/c1-16(2)18(4)8-9-20(16,25-14(18)23)15(24)26-22-13-10-12-6-7-17(13,3)19(12,5)11-21/h12H,6-11H2,1-5H3
InChIKeyZEALBQKSWIYWLS-UHFFFAOYSA-N
MW426.35 g/mol
LogP4.23
Rot. Bonds3

About [[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 4861553) has the molecular formula C20H28BrNO4 and a molecular weight of 426.35 g/mol. Its IUPAC name is [[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID4861553
Molecular FormulaC20H28BrNO4
Molecular Weight426.35 g/mol
Exact Mass425.12
IUPAC Name[[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC12CCC(CC1=NOC(=O)C13CCC(C)(C(=O)O1)C3(C)C)C2(C)CBr
InChIInChI=1S/C20H28BrNO4/c1-16(2)18(4)8-9-20(16,25-14(18)23)15(24)26-22-13-10-12-6-7-17(13,3)19(12,5)11-21/h12H,6-11H2,1-5H3
InChIKeyZEALBQKSWIYWLS-UHFFFAOYSA-N
XLogP4.23
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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'}

Analyze [[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate with MolForge

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Related Compounds

[(E)-[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
CID 6288575
[(Z)-[(1R,4S,7S)-7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate
CID 98142933
[(E)-[(1R,4S,7S)-7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate
CID 98144332
[[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate
CID 4713969
[[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate
CID 4714074
(NZ)-N-[(1R,4R,7R)-7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
CID 7744961
[(E)-[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate
CID 6294036
[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate
CID 4861455
[(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
(1R,4S)-1-acetyl-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 58715389
(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6544486
(1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 45108301

Frequently Asked Questions

What is the IUPAC name of [[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 4861553) is [[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CC12CCC(CC1=NOC(=O)C13CCC(C)(C(=O)O1)C3(C)C)C2(C)CBr.
What is the InChIKey of [[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is ZEALBQKSWIYWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrNO4/c1-16(2)18(4)8-9-20(16,25-14(18)23)15(24)26-22-13-10-12-6-7-17(13,3)19(12,5)11-21/h12H,6-11H2,1-5H3.
What are the key properties of [[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
[[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 426.35 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 4861553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).