ethyl (2R,3S)-2,3-diacetyloxy-3-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propanoate

C21H29NO8S — CID 101395217

IUPACethyl (2R,3S)-2,3-diacetyloxy-3-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propanoate
SMILESCCOC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H29NO8S/c1-5-28-21(25)20(30-16(4)24)19(29-15(3)23)18-8-6-7-13-22(18)31(26,27)17-11-9-14(2)10-12-17/h9-12,18-20H,5-8,13H2,1-4H3/t18-,19-,20+/m0/s1
InChIKeyRBWGPJCSIHFBRS-SLFFLAALSA-N
MW455.53 g/mol
LogP1.96
Rot. Bonds8

About ethyl (2R,3S)-2,3-diacetyloxy-3-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propanoate

ethyl (2R,3S)-2,3-diacetyloxy-3-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propanoate (PubChem CID 101395217) has the molecular formula C21H29NO8S and a molecular weight of 455.53 g/mol. Its IUPAC name is ethyl (2R,3S)-2,3-diacetyloxy-3-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-2,3-diacetyloxy-3-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propanoate
PubChem CID101395217
Molecular FormulaC21H29NO8S
Molecular Weight455.53 g/mol
Exact Mass455.16
IUPAC Nameethyl (2R,3S)-2,3-diacetyloxy-3-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propanoate
SMILESCCOC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H29NO8S/c1-5-28-21(25)20(30-16(4)24)19(29-15(3)23)18-8-6-7-13-22(18)31(26,27)17-11-9-14(2)10-12-17/h9-12,18-20H,5-8,13H2,1-4H3/t18-,19-,20+/m0/s1
InChIKeyRBWGPJCSIHFBRS-SLFFLAALSA-N
XLogP1.96
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl (2R,3S)-2,3-diacetyloxy-3-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propanoate 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

ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
(1S)-1-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-nitroethanol
CID 101201550
(S)-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-phenylmethanol
CID 71665857
1-[1-(4-propylphenyl)sulfonylpiperidin-2-yl]ethanamine
CID 63255131
1-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde
CID 11140100
[1-(4-ethoxyphenyl)sulfonylpyrrolidin-2-yl]-(4-methylphenyl)methanone
CID 110395047
2-butyl-1-(4-methylphenyl)sulfonylpiperidine
CID 177451088
(2S)-2-[(1S)-1-iodoethyl]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101191700
(2R)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 15038479
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
CID 61009164
[2-(tert-butylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 7617586
1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 12643847

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-2,3-diacetyloxy-3-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propanoate?
The IUPAC name of ethyl (2R,3S)-2,3-diacetyloxy-3-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propanoate (CID 101395217) is ethyl (2R,3S)-2,3-diacetyloxy-3-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propanoate.
What is the SMILES notation for ethyl (2R,3S)-2,3-diacetyloxy-3-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propanoate?
The canonical SMILES for ethyl (2R,3S)-2,3-diacetyloxy-3-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propanoate is CCOC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2R,3S)-2,3-diacetyloxy-3-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propanoate?
The InChIKey is RBWGPJCSIHFBRS-SLFFLAALSA-N. The full InChI is InChI=1S/C21H29NO8S/c1-5-28-21(25)20(30-16(4)24)19(29-15(3)23)18-8-6-7-13-22(18)31(26,27)17-11-9-14(2)10-12-17/h9-12,18-20H,5-8,13H2,1-4H3/t18-,19-,20+/m0/s1.
What are the key properties of ethyl (2R,3S)-2,3-diacetyloxy-3-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propanoate?
ethyl (2R,3S)-2,3-diacetyloxy-3-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propanoate has a molecular weight of 455.53 g/mol, XLogP of 1.96, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-2,3-diacetyloxy-3-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propanoate is sourced from PubChem (CID 101395217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).