benzyl (5R,6S)-6-ethyl-7-oxo-5-propyl-2,3,5,6-tetrahydro-1H-indolizine-8-carboxylate

C21H27NO3 — CID 11325308

IUPACbenzyl (5R,6S)-6-ethyl-7-oxo-5-propyl-2,3,5,6-tetrahydro-1H-indolizine-8-carboxylate
SMILESCCC[C@@H]1[C@H](CC)C(=O)C(C(=O)OCc2ccccc2)=C2CCCN21
InChIInChI=1S/C21H27NO3/c1-3-9-17-16(4-2)20(23)19(18-12-8-13-22(17)18)21(24)25-14-15-10-6-5-7-11-15/h5-7,10-11,16-17H,3-4,8-9,12-14H2,1-2H3/t16-,17+/m0/s1
InChIKeyYWLIUVOGFHIWAN-DLBZAZTESA-N
MW341.45 g/mol
LogP3.86
Rot. Bonds6

About benzyl (5R,6S)-6-ethyl-7-oxo-5-propyl-2,3,5,6-tetrahydro-1H-indolizine-8-carboxylate

benzyl (5R,6S)-6-ethyl-7-oxo-5-propyl-2,3,5,6-tetrahydro-1H-indolizine-8-carboxylate (PubChem CID 11325308) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is benzyl (5R,6S)-6-ethyl-7-oxo-5-propyl-2,3,5,6-tetrahydro-1H-indolizine-8-carboxylate.

Molecular Properties

Compound Namebenzyl (5R,6S)-6-ethyl-7-oxo-5-propyl-2,3,5,6-tetrahydro-1H-indolizine-8-carboxylate
PubChem CID11325308
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Namebenzyl (5R,6S)-6-ethyl-7-oxo-5-propyl-2,3,5,6-tetrahydro-1H-indolizine-8-carboxylate
SMILESCCC[C@@H]1[C@H](CC)C(=O)C(C(=O)OCc2ccccc2)=C2CCCN21
InChIInChI=1S/C21H27NO3/c1-3-9-17-16(4-2)20(23)19(18-12-8-13-22(17)18)21(24)25-14-15-10-6-5-7-11-15/h5-7,10-11,16-17H,3-4,8-9,12-14H2,1-2H3/t16-,17+/m0/s1
InChIKeyYWLIUVOGFHIWAN-DLBZAZTESA-N
XLogP3.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze benzyl (5R,6S)-6-ethyl-7-oxo-5-propyl-2,3,5,6-tetrahydro-1H-indolizine-8-carboxylate with MolForge

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Related Compounds

Cocaine
CID 446220
(-)-Cocaine hydrochloride
CID 656832
Methyl 3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 2826
Cocaethylene
CID 644006
methyl (3S,4R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate
CID 5760
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, ethyl ester, [1R-(exo,exo)]-
CID 2825
Bernice
CID 6432481
Pseudococaine
CID 644005
[1R-(2-Endo-3-exo)]-3-(benzolyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 6432459
3-Benzoyloxy-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid propyl ester
CID 50373
3-Benzoyloxy-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid isopropyl ester
CID 557717
ethyl (2R,3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 65034

Frequently Asked Questions

What is the IUPAC name of benzyl (5R,6S)-6-ethyl-7-oxo-5-propyl-2,3,5,6-tetrahydro-1H-indolizine-8-carboxylate?
The IUPAC name of benzyl (5R,6S)-6-ethyl-7-oxo-5-propyl-2,3,5,6-tetrahydro-1H-indolizine-8-carboxylate (CID 11325308) is benzyl (5R,6S)-6-ethyl-7-oxo-5-propyl-2,3,5,6-tetrahydro-1H-indolizine-8-carboxylate.
What is the SMILES notation for benzyl (5R,6S)-6-ethyl-7-oxo-5-propyl-2,3,5,6-tetrahydro-1H-indolizine-8-carboxylate?
The canonical SMILES for benzyl (5R,6S)-6-ethyl-7-oxo-5-propyl-2,3,5,6-tetrahydro-1H-indolizine-8-carboxylate is CCC[C@@H]1[C@H](CC)C(=O)C(C(=O)OCc2ccccc2)=C2CCCN21.
What is the InChIKey of benzyl (5R,6S)-6-ethyl-7-oxo-5-propyl-2,3,5,6-tetrahydro-1H-indolizine-8-carboxylate?
The InChIKey is YWLIUVOGFHIWAN-DLBZAZTESA-N. The full InChI is InChI=1S/C21H27NO3/c1-3-9-17-16(4-2)20(23)19(18-12-8-13-22(17)18)21(24)25-14-15-10-6-5-7-11-15/h5-7,10-11,16-17H,3-4,8-9,12-14H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of benzyl (5R,6S)-6-ethyl-7-oxo-5-propyl-2,3,5,6-tetrahydro-1H-indolizine-8-carboxylate?
benzyl (5R,6S)-6-ethyl-7-oxo-5-propyl-2,3,5,6-tetrahydro-1H-indolizine-8-carboxylate has a molecular weight of 341.45 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5R,6S)-6-ethyl-7-oxo-5-propyl-2,3,5,6-tetrahydro-1H-indolizine-8-carboxylate is sourced from PubChem (CID 11325308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).