ethenyl (1R,5S)-9-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate

C19H29NO4 — CID 59039734

IUPACethenyl (1R,5S)-9-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESC=COC(=O)N1C[C@]2(C)CCC[C@](C)(C1)C2C=C(C)C(=O)OCC
InChIInChI=1S/C19H29NO4/c1-6-23-16(21)14(3)11-15-18(4)9-8-10-19(15,5)13-20(12-18)17(22)24-7-2/h7,11,15H,2,6,8-10,12-13H2,1,3-5H3/t15?,18-,19+
InChIKeyCVPOKMBPKPMFTO-QNBRMCRTSA-N
MW335.44 g/mol
LogP3.90
Rot. Bonds4

About ethenyl (1R,5S)-9-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate

ethenyl (1R,5S)-9-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 59039734) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is ethenyl (1R,5S)-9-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nameethenyl (1R,5S)-9-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID59039734
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Nameethenyl (1R,5S)-9-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESC=COC(=O)N1C[C@]2(C)CCC[C@](C)(C1)C2C=C(C)C(=O)OCC
InChIInChI=1S/C19H29NO4/c1-6-23-16(21)14(3)11-15-18(4)9-8-10-19(15,5)13-20(12-18)17(22)24-7-2/h7,11,15H,2,6,8-10,12-13H2,1,3-5H3/t15?,18-,19+
InChIKeyCVPOKMBPKPMFTO-QNBRMCRTSA-N
XLogP3.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethenyl 9-(2-ethoxy-1-fluoro-2-oxoethylidene)-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 23565450
Ethyl 2-(3,7,7-trimethyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate
CID 23565267
Ethyl 2-(3,6,8-trimethyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate
CID 23565271
Ethyl 2-(7-tert-butyl-3-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate
CID 23565290
ethenyl 9-[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-6,8-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 23565445
ethenyl 9-[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 23565446
Ethenyl 9-(4-ethoxy-3-methyl-4-oxobut-2-enyl)-6,8-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 59039706
Ethyl 2-(3,6-dimethyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetate
CID 59039716
Ethenyl 9-(4-ethoxy-4-oxobut-2-enyl)-6,8-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 59039749
ethenyl 9-[(Z)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 59039750
ethenyl (1R,5S)-1,5-dimethyl-9-(2-methylprop-1-enyl)-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 60088803
ethenyl (6R,8R)-9-(4-ethoxy-4-oxobut-2-enyl)-6,8-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 69885210

Frequently Asked Questions

What is the IUPAC name of ethenyl (1R,5S)-9-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of ethenyl (1R,5S)-9-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate (CID 59039734) is ethenyl (1R,5S)-9-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for ethenyl (1R,5S)-9-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for ethenyl (1R,5S)-9-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate is C=COC(=O)N1C[C@]2(C)CCC[C@](C)(C1)C2C=C(C)C(=O)OCC.
What is the InChIKey of ethenyl (1R,5S)-9-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is CVPOKMBPKPMFTO-QNBRMCRTSA-N. The full InChI is InChI=1S/C19H29NO4/c1-6-23-16(21)14(3)11-15-18(4)9-8-10-19(15,5)13-20(12-18)17(22)24-7-2/h7,11,15H,2,6,8-10,12-13H2,1,3-5H3/t15?,18-,19+.
What are the key properties of ethenyl (1R,5S)-9-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate?
ethenyl (1R,5S)-9-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 335.44 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl (1R,5S)-9-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 59039734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).