methyl 2-[(2S,3S,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)piperidin-2-yl]acetate

C22H27NO5 — CID 101377642

IUPACmethyl 2-[(2S,3S,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)piperidin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1NC[C@H](O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C22H27NO5/c1-26-20(25)12-18-21(27-14-16-8-4-2-5-9-16)22(19(24)13-23-18)28-15-17-10-6-3-7-11-17/h2-11,18-19,21-24H,12-15H2,1H3/t18-,19-,21-,22-/m0/s1
InChIKeyGQLABKTWYLAMKB-LGGPRVQUSA-N
MW385.46 g/mol
LogP2.05
Rot. Bonds8

About methyl 2-[(2S,3S,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)piperidin-2-yl]acetate

methyl 2-[(2S,3S,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)piperidin-2-yl]acetate (PubChem CID 101377642) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is methyl 2-[(2S,3S,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)piperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3S,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)piperidin-2-yl]acetate
PubChem CID101377642
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Namemethyl 2-[(2S,3S,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)piperidin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1NC[C@H](O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C22H27NO5/c1-26-20(25)12-18-21(27-14-16-8-4-2-5-9-16)22(19(24)13-23-18)28-15-17-10-6-3-7-11-17/h2-11,18-19,21-24H,12-15H2,1H3/t18-,19-,21-,22-/m0/s1
InChIKeyGQLABKTWYLAMKB-LGGPRVQUSA-N
XLogP2.05
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(2S,3S,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)piperidin-2-yl]acetate with MolForge

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Related Compounds

methyl 2-[(2S,3R,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)thian-2-yl]acetate
CID 102214934
(2S,3S,4S)-4-hydroxy-3-phenylmethoxypyrrolidine-2-carboxylic acid
CID 71294721
N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-3-yl]acetamide
CID 15386580
methyl 2-[(2S,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate
CID 11145593
methyl 2-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 126561419
dimethyl (1R,4S,7R,8R)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 10862991
benzyl 3-hydroxy-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 85341259
methyl 2-[3-(phenylmethoxymethyl)cyclobutyl]acetate
CID 59252300
trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate
CID 11004179
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(3R,4R,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 46783615
(3S,4R,5R,6S)-1,1-dioxo-4,5-bis(phenylmethoxy)thiepane-3,6-diol
CID 10500723

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3S,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)piperidin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,3S,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)piperidin-2-yl]acetate (CID 101377642) is methyl 2-[(2S,3S,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)piperidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3S,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)piperidin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3S,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)piperidin-2-yl]acetate is COC(=O)C[C@@H]1NC[C@H](O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of methyl 2-[(2S,3S,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)piperidin-2-yl]acetate?
The InChIKey is GQLABKTWYLAMKB-LGGPRVQUSA-N. The full InChI is InChI=1S/C22H27NO5/c1-26-20(25)12-18-21(27-14-16-8-4-2-5-9-16)22(19(24)13-23-18)28-15-17-10-6-3-7-11-17/h2-11,18-19,21-24H,12-15H2,1H3/t18-,19-,21-,22-/m0/s1.
What are the key properties of methyl 2-[(2S,3S,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)piperidin-2-yl]acetate?
methyl 2-[(2S,3S,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)piperidin-2-yl]acetate has a molecular weight of 385.46 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3S,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)piperidin-2-yl]acetate is sourced from PubChem (CID 101377642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).