[(1S,6S,8aR)-6-(dibenzylamino)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate

C24H30N2O2 — CID 10045227

IUPAC[(1S,6S,8aR)-6-(dibenzylamino)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate
SMILESCC(=O)O[C@H]1CCN2C[C@@H](N(Cc3ccccc3)Cc3ccccc3)CC[C@H]12
InChIInChI=1S/C24H30N2O2/c1-19(27)28-24-14-15-25-18-22(12-13-23(24)25)26(16-20-8-4-2-5-9-20)17-21-10-6-3-7-11-21/h2-11,22-24H,12-18H2,1H3/t22-,23+,24-/m0/s1
InChIKeyGEPNOIKFSLBPFD-VXNXHJTFSA-N
MW378.52 g/mol
LogP3.86
Rot. Bonds6

About [(1S,6S,8aR)-6-(dibenzylamino)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate

[(1S,6S,8aR)-6-(dibenzylamino)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate (PubChem CID 10045227) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is [(1S,6S,8aR)-6-(dibenzylamino)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate.

Molecular Properties

Compound Name[(1S,6S,8aR)-6-(dibenzylamino)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate
PubChem CID10045227
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name[(1S,6S,8aR)-6-(dibenzylamino)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate
SMILESCC(=O)O[C@H]1CCN2C[C@@H](N(Cc3ccccc3)Cc3ccccc3)CC[C@H]12
InChIInChI=1S/C24H30N2O2/c1-19(27)28-24-14-15-25-18-22(12-13-23(24)25)26(16-20-8-4-2-5-9-20)17-21-10-6-3-7-11-21/h2-11,22-24H,12-18H2,1H3/t22-,23+,24-/m0/s1
InChIKeyGEPNOIKFSLBPFD-VXNXHJTFSA-N
XLogP3.86
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,6S,8aR)-6-(dibenzylamino)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate with MolForge

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Related Compounds

(1S,6S,8aR)-6-(dibenzylamino)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-ol
CID 10019927
(2-acetyloxy-1-benzylpyrrolidin-3-yl) acetate
CID 69107040
[4-(dibenzylamino)cyclohexyl] benzoate
CID 58137959
ethyl 2-[(4R)-4-(dibenzylamino)-2-oxopiperidin-1-yl]acetate
CID 10762341
[(2S,3R,4S)-1-benzyl-2,3-dimethylpiperidin-4-yl] acetate
CID 715182
[4-[4-(dibenzylamino)cyclohexyl]piperazin-1-yl] ethyl carbonate
CID 67293148
[3-[benzyl(ethyl)amino]pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174881651
(R)-cyclopropyl-[4-(dibenzylamino)cyclohexyl]methanol
CID 59401599
3-(dibenzylamino)cyclopentane-1-carboxylic acid
CID 67068353
(1S)-1-[4-(dibenzylamino)cyclohexyl]ethanol
CID 155786495
[(1R,2R,3R)-2-[(2S,3R,4R)-4-acetyloxy-2-(dibenzylamino)-3-hydroxycyclopentyl]oxy-3-(dibenzylamino)cyclopentyl] acetate
CID 138701529
(1-benzyl-4-hydroxypyrrolidin-3-yl) acetate
CID 139629969

Frequently Asked Questions

What is the IUPAC name of [(1S,6S,8aR)-6-(dibenzylamino)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate?
The IUPAC name of [(1S,6S,8aR)-6-(dibenzylamino)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate (CID 10045227) is [(1S,6S,8aR)-6-(dibenzylamino)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate.
What is the SMILES notation for [(1S,6S,8aR)-6-(dibenzylamino)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate?
The canonical SMILES for [(1S,6S,8aR)-6-(dibenzylamino)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate is CC(=O)O[C@H]1CCN2C[C@@H](N(Cc3ccccc3)Cc3ccccc3)CC[C@H]12.
What is the InChIKey of [(1S,6S,8aR)-6-(dibenzylamino)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate?
The InChIKey is GEPNOIKFSLBPFD-VXNXHJTFSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-19(27)28-24-14-15-25-18-22(12-13-23(24)25)26(16-20-8-4-2-5-9-20)17-21-10-6-3-7-11-21/h2-11,22-24H,12-18H2,1H3/t22-,23+,24-/m0/s1.
What are the key properties of [(1S,6S,8aR)-6-(dibenzylamino)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate?
[(1S,6S,8aR)-6-(dibenzylamino)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate has a molecular weight of 378.52 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 [(1S,6S,8aR)-6-(dibenzylamino)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate is sourced from PubChem (CID 10045227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).