ethyl (1R,5R)-9-oxo-3-[(1S)-1-phenylethyl]-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate

C22H29NO3 — CID 102351350

IUPACethyl (1R,5R)-9-oxo-3-[(1S)-1-phenylethyl]-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate
SMILESC=CC[C@]12CCC[C@@](C(=O)OCC)(CN([C@@H](C)c3ccccc3)C1)C2=O
InChIInChI=1S/C22H29NO3/c1-4-12-21-13-9-14-22(19(21)24,20(25)26-5-2)16-23(15-21)17(3)18-10-7-6-8-11-18/h4,6-8,10-11,17H,1,5,9,12-16H2,2-3H3/t17-,21-,22+/m0/s1
InChIKeyNFRNCYLFKLTUMN-BULFRSBZSA-N
MW355.48 g/mol
LogP3.93
Rot. Bonds6

About ethyl (1R,5R)-9-oxo-3-[(1S)-1-phenylethyl]-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate

ethyl (1R,5R)-9-oxo-3-[(1S)-1-phenylethyl]-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate (PubChem CID 102351350) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is ethyl (1R,5R)-9-oxo-3-[(1S)-1-phenylethyl]-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5R)-9-oxo-3-[(1S)-1-phenylethyl]-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate
PubChem CID102351350
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Nameethyl (1R,5R)-9-oxo-3-[(1S)-1-phenylethyl]-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate
SMILESC=CC[C@]12CCC[C@@](C(=O)OCC)(CN([C@@H](C)c3ccccc3)C1)C2=O
InChIInChI=1S/C22H29NO3/c1-4-12-21-13-9-14-22(19(21)24,20(25)26-5-2)16-23(15-21)17(3)18-10-7-6-8-11-18/h4,6-8,10-11,17H,1,5,9,12-16H2,2-3H3/t17-,21-,22+/m0/s1
InChIKeyNFRNCYLFKLTUMN-BULFRSBZSA-N
XLogP3.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1-benzyl-4-oxopiperidine-3-carboxylate
CID 102624
3-((3-Fluoro-phenyl)-{[(3-fluoro-phenyl)-methoxycarbonyl-methyl]-methyl-amino}-methyl)-1-methyl-4-oxo-piperidine-3-carboxylic acid methyl ester
CID 11351930
3-{[(Methoxycarbonyl-m-tolyl-methyl)-methyl-amino]-m-tolyl-methyl}-1-methyl-4-oxo-piperidine-3-carboxylic acid methyl ester
CID 15033955
3-((4-Fluoro-phenyl)-{[(4-fluoro-phenyl)-methoxycarbonyl-methyl]-methyl-amino}-methyl)-1-methyl-4-oxo-piperidine-3-carboxylic acid methyl ester
CID 44387572
3-{[(Carboxy-phenyl-methyl)-methyl-amino]-phenyl-methyl}-1-methyl-4-oxo-piperidine-3-carboxylic acid
CID 44387573
Ethyl 3-benzyl-1-cyclopentyl-3-piperidinecarboxylate
CID 16187635
dimethyl (2S,6R)-4-oxo-2,6-diphenyl-1-prop-2-enylpiperidine-3,5-dicarboxylate
CID 24774528
Butaverine
CID 189889
Ethyl 1-(3-acetylbenzyl)-3-benzyl-3-piperidinecarboxylate
CID 16189132
Dimethyl 2,4-bis(2-fluorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
CID 44387577
methyl (1R,5R,9R)-2-benzyl-2-azabicyclo[3.3.1]nonane-9-carboxylate;hydrochloride
CID 122188032
ethyl (3S,4R)-1-benzyl-2-oxo-4-phenylpiperidine-3-carboxylate
CID 127051061

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5R)-9-oxo-3-[(1S)-1-phenylethyl]-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The IUPAC name of ethyl (1R,5R)-9-oxo-3-[(1S)-1-phenylethyl]-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate (CID 102351350) is ethyl (1R,5R)-9-oxo-3-[(1S)-1-phenylethyl]-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate.
What is the SMILES notation for ethyl (1R,5R)-9-oxo-3-[(1S)-1-phenylethyl]-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The canonical SMILES for ethyl (1R,5R)-9-oxo-3-[(1S)-1-phenylethyl]-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate is C=CC[C@]12CCC[C@@](C(=O)OCC)(CN([C@@H](C)c3ccccc3)C1)C2=O.
What is the InChIKey of ethyl (1R,5R)-9-oxo-3-[(1S)-1-phenylethyl]-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The InChIKey is NFRNCYLFKLTUMN-BULFRSBZSA-N. The full InChI is InChI=1S/C22H29NO3/c1-4-12-21-13-9-14-22(19(21)24,20(25)26-5-2)16-23(15-21)17(3)18-10-7-6-8-11-18/h4,6-8,10-11,17H,1,5,9,12-16H2,2-3H3/t17-,21-,22+/m0/s1.
What are the key properties of ethyl (1R,5R)-9-oxo-3-[(1S)-1-phenylethyl]-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate?
ethyl (1R,5R)-9-oxo-3-[(1S)-1-phenylethyl]-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate has a molecular weight of 355.48 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5R)-9-oxo-3-[(1S)-1-phenylethyl]-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate is sourced from PubChem (CID 102351350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).