[(2R,3S,4R,5S)-4-acetyloxy-1-benzyl-5-methyl-3-phenylmethoxypiperidin-2-yl]methyl acetate

C25H31NO5 — CID 71260900

IUPAC[(2R,3S,4R,5S)-4-acetyloxy-1-benzyl-5-methyl-3-phenylmethoxypiperidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@H](OCc2ccccc2)[C@H](OC(C)=O)[C@@H](C)CN1Cc1ccccc1
InChIInChI=1S/C25H31NO5/c1-18-14-26(15-21-10-6-4-7-11-21)23(17-29-19(2)27)25(24(18)31-20(3)28)30-16-22-12-8-5-9-13-22/h4-13,18,23-25H,14-17H2,1-3H3/t18-,23+,24+,25-/m0/s1
InChIKeyHBJKTHRYSMNSNB-YCXHYSRHSA-N
MW425.53 g/mol
LogP3.59
Rot. Bonds8

About [(2R,3S,4R,5S)-4-acetyloxy-1-benzyl-5-methyl-3-phenylmethoxypiperidin-2-yl]methyl acetate

[(2R,3S,4R,5S)-4-acetyloxy-1-benzyl-5-methyl-3-phenylmethoxypiperidin-2-yl]methyl acetate (PubChem CID 71260900) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-4-acetyloxy-1-benzyl-5-methyl-3-phenylmethoxypiperidin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-4-acetyloxy-1-benzyl-5-methyl-3-phenylmethoxypiperidin-2-yl]methyl acetate
PubChem CID71260900
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Name[(2R,3S,4R,5S)-4-acetyloxy-1-benzyl-5-methyl-3-phenylmethoxypiperidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@H](OCc2ccccc2)[C@H](OC(C)=O)[C@@H](C)CN1Cc1ccccc1
InChIInChI=1S/C25H31NO5/c1-18-14-26(15-21-10-6-4-7-11-21)23(17-29-19(2)27)25(24(18)31-20(3)28)30-16-22-12-8-5-9-13-22/h4-13,18,23-25H,14-17H2,1-3H3/t18-,23+,24+,25-/m0/s1
InChIKeyHBJKTHRYSMNSNB-YCXHYSRHSA-N
XLogP3.59
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R,3S,4R,5S)-4-acetyloxy-1-benzyl-5-methyl-3-phenylmethoxypiperidin-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R,6R)-3-acetyloxy-1-benzyl-3,6-dihydro-2H-pyridin-6-yl]methyl acetate
CID 102494427
[(3R,3aS,4R,5S,6S,6aR)-4,6-diacetyloxy-1-benzyl-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazol-3-yl]methyl acetate
CID 11179499
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate
CID 101210421
[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 163477744
[(1S,2R,3R,4S,5S,6R)-2-acetyloxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] 2-hydroxyacetate
CID 10952364
[(2R,3R,4R,5S)-3-acetyloxy-6-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 171137897
(3S,4S,5S,6R,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)azepan-3-ol
CID 135009168
[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921481
[(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921480
[(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate
CID 10674783
[(1S,2R,3S,4R,5S)-2,3,4-triacetyloxy-5-phenylmethoxycyclohexyl]methyl acetate
CID 71499927
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134882849

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-4-acetyloxy-1-benzyl-5-methyl-3-phenylmethoxypiperidin-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5S)-4-acetyloxy-1-benzyl-5-methyl-3-phenylmethoxypiperidin-2-yl]methyl acetate (CID 71260900) is [(2R,3S,4R,5S)-4-acetyloxy-1-benzyl-5-methyl-3-phenylmethoxypiperidin-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5S)-4-acetyloxy-1-benzyl-5-methyl-3-phenylmethoxypiperidin-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5S)-4-acetyloxy-1-benzyl-5-methyl-3-phenylmethoxypiperidin-2-yl]methyl acetate is CC(=O)OC[C@@H]1[C@H](OCc2ccccc2)[C@H](OC(C)=O)[C@@H](C)CN1Cc1ccccc1.
What is the InChIKey of [(2R,3S,4R,5S)-4-acetyloxy-1-benzyl-5-methyl-3-phenylmethoxypiperidin-2-yl]methyl acetate?
The InChIKey is HBJKTHRYSMNSNB-YCXHYSRHSA-N. The full InChI is InChI=1S/C25H31NO5/c1-18-14-26(15-21-10-6-4-7-11-21)23(17-29-19(2)27)25(24(18)31-20(3)28)30-16-22-12-8-5-9-13-22/h4-13,18,23-25H,14-17H2,1-3H3/t18-,23+,24+,25-/m0/s1.
What are the key properties of [(2R,3S,4R,5S)-4-acetyloxy-1-benzyl-5-methyl-3-phenylmethoxypiperidin-2-yl]methyl acetate?
[(2R,3S,4R,5S)-4-acetyloxy-1-benzyl-5-methyl-3-phenylmethoxypiperidin-2-yl]methyl acetate has a molecular weight of 425.53 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-4-acetyloxy-1-benzyl-5-methyl-3-phenylmethoxypiperidin-2-yl]methyl acetate is sourced from PubChem (CID 71260900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).