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

C24H29NO5 — CID 123795972

IUPACmethyl 2-[(3R,4R,5R)-4-acetyloxy-1-benzyl-5-phenylmethoxypiperidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1CN(Cc2ccccc2)C[C@@H](OCc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C24H29NO5/c1-18(26)30-24-21(13-23(27)28-2)15-25(14-19-9-5-3-6-10-19)16-22(24)29-17-20-11-7-4-8-12-20/h3-12,21-22,24H,13-17H2,1-2H3/t21-,22-,24-/m1/s1
InChIKeyQEUXDAHHFAQPJT-CQOQZXRMSA-N
MW411.50 g/mol
LogP3.20
Rot. Bonds8

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

methyl 2-[(3R,4R,5R)-4-acetyloxy-1-benzyl-5-phenylmethoxypiperidin-3-yl]acetate (PubChem CID 123795972) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is methyl 2-[(3R,4R,5R)-4-acetyloxy-1-benzyl-5-phenylmethoxypiperidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,4R,5R)-4-acetyloxy-1-benzyl-5-phenylmethoxypiperidin-3-yl]acetate
PubChem CID123795972
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Namemethyl 2-[(3R,4R,5R)-4-acetyloxy-1-benzyl-5-phenylmethoxypiperidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1CN(Cc2ccccc2)C[C@@H](OCc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C24H29NO5/c1-18(26)30-24-21(13-23(27)28-2)15-25(14-19-9-5-3-6-10-19)16-22(24)29-17-20-11-7-4-8-12-20/h3-12,21-22,24H,13-17H2,1-2H3/t21-,22-,24-/m1/s1
InChIKeyQEUXDAHHFAQPJT-CQOQZXRMSA-N
XLogP3.20
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-Benzyl 3-(tert-butyl) (2S,3S)-1-benzyl-5-methylenepiperidine-2,3-dicarboxylate
CID 16069575
[(2S,3R,4R,5S)-3-benzoyloxy-1-benzyl-2-(fluoromethyl)-5-(2-oxopropyl)piperidin-4-yl] benzoate
CID 159182918
Methyl-N-benzyl-3-(hydroxymethyl)-5-benzloxy-1,2,3,6-tetrahydropyridine-4-carboxylate
CID 134821072
[(2R,5R)-5-acetyloxy-1-benzyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enylpiperidin-3-yl] acetate
CID 135023769
diethyl (3R,4S,5S)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-1,2-oxazolidine-4,5-dicarboxylate
CID 10623798
diethyl (3S,4R,5R)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-1,2-oxazolidine-4,5-dicarboxylate
CID 11798162
[(2S,4R,5S)-3-benzoyloxy-1-benzyl-2-(fluoromethyl)-5-(2-oxopropyl)piperidin-4-yl] benzoate
CID 159613593
[(2R,3R,4R,5S,6R)-5-acetyloxy-1-benzyl-6-ethenyl-4-phenylmethoxy-2-(phenylmethoxymethyl)piperidin-3-yl] acetate
CID 11168745
(3R,3aS,6aR)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
CID 21629041
(3S,3aS,6aR)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
CID 21629048
[(2R,3S,4R,5R,6R)-5-acetyloxy-1-benzyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enylpiperidin-3-yl] acetate
CID 101082886
Benzyl 1-benzylpiperidin-4-carboxylate
CID 18919846

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4R,5R)-4-acetyloxy-1-benzyl-5-phenylmethoxypiperidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3R,4R,5R)-4-acetyloxy-1-benzyl-5-phenylmethoxypiperidin-3-yl]acetate (CID 123795972) is methyl 2-[(3R,4R,5R)-4-acetyloxy-1-benzyl-5-phenylmethoxypiperidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,4R,5R)-4-acetyloxy-1-benzyl-5-phenylmethoxypiperidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R,4R,5R)-4-acetyloxy-1-benzyl-5-phenylmethoxypiperidin-3-yl]acetate is COC(=O)C[C@@H]1CN(Cc2ccccc2)C[C@@H](OCc2ccccc2)[C@@H]1OC(C)=O.
What is the InChIKey of methyl 2-[(3R,4R,5R)-4-acetyloxy-1-benzyl-5-phenylmethoxypiperidin-3-yl]acetate?
The InChIKey is QEUXDAHHFAQPJT-CQOQZXRMSA-N. The full InChI is InChI=1S/C24H29NO5/c1-18(26)30-24-21(13-23(27)28-2)15-25(14-19-9-5-3-6-10-19)16-22(24)29-17-20-11-7-4-8-12-20/h3-12,21-22,24H,13-17H2,1-2H3/t21-,22-,24-/m1/s1.
What are the key properties of methyl 2-[(3R,4R,5R)-4-acetyloxy-1-benzyl-5-phenylmethoxypiperidin-3-yl]acetate?
methyl 2-[(3R,4R,5R)-4-acetyloxy-1-benzyl-5-phenylmethoxypiperidin-3-yl]acetate has a molecular weight of 411.50 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4R,5R)-4-acetyloxy-1-benzyl-5-phenylmethoxypiperidin-3-yl]acetate is sourced from PubChem (CID 123795972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).