methyl 3-[(3S,4R)-1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate

C21H32N2O5 — CID 26336414

IUPACmethyl 3-[(3S,4R)-1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate
SMILESCOC(=O)CC[C@H]1CN(Cc2cc(OC)ccc2O)CC[C@H]1N1CCOCC1
InChIInChI=1S/C21H32N2O5/c1-26-18-4-5-20(24)17(13-18)15-22-8-7-19(23-9-11-28-12-10-23)16(14-22)3-6-21(25)27-2/h4-5,13,16,19,24H,3,6-12,14-15H2,1-2H3/t16-,19+/m0/s1
InChIKeyWGOAUQICISFOOQ-QFBILLFUSA-N
MW392.50 g/mol
LogP1.88
Rot. Bonds7

About methyl 3-[(3S,4R)-1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate

methyl 3-[(3S,4R)-1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate (PubChem CID 26336414) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is methyl 3-[(3S,4R)-1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3S,4R)-1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate
PubChem CID26336414
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Namemethyl 3-[(3S,4R)-1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate
SMILESCOC(=O)CC[C@H]1CN(Cc2cc(OC)ccc2O)CC[C@H]1N1CCOCC1
InChIInChI=1S/C21H32N2O5/c1-26-18-4-5-20(24)17(13-18)15-22-8-7-19(23-9-11-28-12-10-23)16(14-22)3-6-21(25)27-2/h4-5,13,16,19,24H,3,6-12,14-15H2,1-2H3/t16-,19+/m0/s1
InChIKeyWGOAUQICISFOOQ-QFBILLFUSA-N
XLogP1.88
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]propanoate
CID 29210381
methyl 3-[(3R,4S)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate
CID 133118133
methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]propanoate
CID 26340779
methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate
CID 30852454
methyl 3-[(3R,4S)-4-morpholin-4-yl-1-[(4-phenylphenyl)methyl]piperidin-3-yl]propanoate
CID 133122136
methyl 3-[(3S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate
CID 29258919
N-[2-(4-methoxyphenyl)ethyl]-3-[(3R,4S)-4-morpholin-4-yl-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propanamide
CID 133137901
3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]propanamide
CID 29084395
methyl 3-[(3R,4S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate
CID 133125196
2-[(3-ethylpyrrolidin-1-yl)methyl]-4-methoxyphenol
CID 113351697
3-[(3S,4R)-4-morpholin-4-yl-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propanoic acid
CID 118759116
N-[[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]acetamide
CID 103917998

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S,4R)-1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate?
The IUPAC name of methyl 3-[(3S,4R)-1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate (CID 26336414) is methyl 3-[(3S,4R)-1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[(3S,4R)-1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate?
The canonical SMILES for methyl 3-[(3S,4R)-1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate is COC(=O)CC[C@H]1CN(Cc2cc(OC)ccc2O)CC[C@H]1N1CCOCC1.
What is the InChIKey of methyl 3-[(3S,4R)-1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate?
The InChIKey is WGOAUQICISFOOQ-QFBILLFUSA-N. The full InChI is InChI=1S/C21H32N2O5/c1-26-18-4-5-20(24)17(13-18)15-22-8-7-19(23-9-11-28-12-10-23)16(14-22)3-6-21(25)27-2/h4-5,13,16,19,24H,3,6-12,14-15H2,1-2H3/t16-,19+/m0/s1.
What are the key properties of methyl 3-[(3S,4R)-1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate?
methyl 3-[(3S,4R)-1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate has a molecular weight of 392.50 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S,4R)-1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate is sourced from PubChem (CID 26336414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).