propyl (1S,2R,8R,8aR)-1,2,8-trihydroxy-5-phenyl-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylate

C18H25NO5 — CID 59125285

IUPACpropyl (1S,2R,8R,8aR)-1,2,8-trihydroxy-5-phenyl-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylate
SMILESCCCOC(=O)C1C[C@@H](O)[C@@H]2[C@H](O)[C@H](O)CN2C1c1ccccc1
InChIInChI=1S/C18H25NO5/c1-2-8-24-18(23)12-9-13(20)16-17(22)14(21)10-19(16)15(12)11-6-4-3-5-7-11/h3-7,12-17,20-22H,2,8-10H2,1H3/t12?,13-,14-,15?,16-,17-/m1/s1
InChIKeyIIBLSLDHOKRUBH-MLGCDVQBSA-N
MW335.40 g/mol
LogP0.47
Rot. Bonds4

About propyl (1S,2R,8R,8aR)-1,2,8-trihydroxy-5-phenyl-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylate

propyl (1S,2R,8R,8aR)-1,2,8-trihydroxy-5-phenyl-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylate (PubChem CID 59125285) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is propyl (1S,2R,8R,8aR)-1,2,8-trihydroxy-5-phenyl-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylate.

Molecular Properties

Compound Namepropyl (1S,2R,8R,8aR)-1,2,8-trihydroxy-5-phenyl-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylate
PubChem CID59125285
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Namepropyl (1S,2R,8R,8aR)-1,2,8-trihydroxy-5-phenyl-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylate
SMILESCCCOC(=O)C1C[C@@H](O)[C@@H]2[C@H](O)[C@H](O)CN2C1c1ccccc1
InChIInChI=1S/C18H25NO5/c1-2-8-24-18(23)12-9-13(20)16-17(22)14(21)10-19(16)15(12)11-6-4-3-5-7-11/h3-7,12-17,20-22H,2,8-10H2,1H3/t12?,13-,14-,15?,16-,17-/m1/s1
InChIKeyIIBLSLDHOKRUBH-MLGCDVQBSA-N
XLogP0.47
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze propyl (1S,2R,8R,8aR)-1,2,8-trihydroxy-5-phenyl-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-(4-Fluoro-phenyl)-7-hydroxy-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44321638
7-Hydroxy-8-methyl-3-phenyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44322076
methyl (2R,3S,5S)-7-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 71449041
methyl (2R,3R,5S,7S)-7-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 71459879
methyl (2R,3R,5S,7R)-7-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 71459917
methyl (2S,3S,5S)-7-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 71461623
Methyl 3-(4-fluorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 18446782
methyl (2S,3R,7R)-3-(4-fluorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 69427299
methyl (2S,3S,7R)-3-(4-fluorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 69427314
(3R)-3-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-2-one
CID 11280484
(3S)-3-[(1R,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-2-one
CID 11372457
2-O-ethyl 3-O-methyl 1-methyl-5-phenylpyrrolidine-2,3-dicarboxylate
CID 14031404

Frequently Asked Questions

What is the IUPAC name of propyl (1S,2R,8R,8aR)-1,2,8-trihydroxy-5-phenyl-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylate?
The IUPAC name of propyl (1S,2R,8R,8aR)-1,2,8-trihydroxy-5-phenyl-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylate (CID 59125285) is propyl (1S,2R,8R,8aR)-1,2,8-trihydroxy-5-phenyl-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylate.
What is the SMILES notation for propyl (1S,2R,8R,8aR)-1,2,8-trihydroxy-5-phenyl-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylate?
The canonical SMILES for propyl (1S,2R,8R,8aR)-1,2,8-trihydroxy-5-phenyl-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylate is CCCOC(=O)C1C[C@@H](O)[C@@H]2[C@H](O)[C@H](O)CN2C1c1ccccc1.
What is the InChIKey of propyl (1S,2R,8R,8aR)-1,2,8-trihydroxy-5-phenyl-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylate?
The InChIKey is IIBLSLDHOKRUBH-MLGCDVQBSA-N. The full InChI is InChI=1S/C18H25NO5/c1-2-8-24-18(23)12-9-13(20)16-17(22)14(21)10-19(16)15(12)11-6-4-3-5-7-11/h3-7,12-17,20-22H,2,8-10H2,1H3/t12?,13-,14-,15?,16-,17-/m1/s1.
What are the key properties of propyl (1S,2R,8R,8aR)-1,2,8-trihydroxy-5-phenyl-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylate?
propyl (1S,2R,8R,8aR)-1,2,8-trihydroxy-5-phenyl-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 0.47, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (1S,2R,8R,8aR)-1,2,8-trihydroxy-5-phenyl-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylate is sourced from PubChem (CID 59125285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).