[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate

C21H31NO3 — CID 6383421

IUPAC[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCC12CCC(C(=O)O/N=C3/CC4CCC3(C)C4(C)C)(CC1=O)C2(C)C
InChIInChI=1S/C21H31NO3/c1-17(2)13-7-8-19(17,5)14(11-13)22-25-16(24)21-10-9-20(6,15(23)12-21)18(21,3)4/h13H,7-12H2,1-6H3/b22-14-
InChIKeySFECAJQDNFQEIJ-HMAPJEAMSA-N
MW345.48 g/mol
LogP4.52
Rot. Bonds2

About [(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate

[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 6383421) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is [(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
PubChem CID6383421
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCC12CCC(C(=O)O/N=C3/CC4CCC3(C)C4(C)C)(CC1=O)C2(C)C
InChIInChI=1S/C21H31NO3/c1-17(2)13-7-8-19(17,5)14(11-13)22-25-16(24)21-10-9-20(6,15(23)12-21)18(21,3)4/h13H,7-12H2,1-6H3/b22-14-
InChIKeySFECAJQDNFQEIJ-HMAPJEAMSA-N
XLogP4.52
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 54.52
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'}

Analyze [(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate with MolForge

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Related Compounds

[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] adamantane-1-carboxylate
CID 123857460
[(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
[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate
CID 4861380
1,7,7-trimethyl-N-sulfanyloxybicyclo[2.2.1]heptan-2-imine
CID 175694316
[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] benzoate
CID 4633669
[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,6-difluorobenzoate
CID 23310258
[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,6-difluorobenzoate
CID 23308451
(1R,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6545332
1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;urea
CID 162060866
[[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
[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-methylbenzoate
CID 23375277
[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-phenoxyacetate
CID 5499782

Frequently Asked Questions

What is the IUPAC name of [(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [(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) is [(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate is CC12CCC(C(=O)O/N=C3/CC4CCC3(C)C4(C)C)(CC1=O)C2(C)C.
What is the InChIKey of [(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is SFECAJQDNFQEIJ-HMAPJEAMSA-N. The full InChI is InChI=1S/C21H31NO3/c1-17(2)13-7-8-19(17,5)14(11-13)22-25-16(24)21-10-9-20(6,15(23)12-21)18(21,3)4/h13H,7-12H2,1-6H3/b22-14-.
What are the key properties of [(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 345.48 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 6383421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).