methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]propanoate

C27H36FN3O4 — CID 29210381

IUPACmethyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]propanoate
SMILESCOC(=O)CC[C@H]1CN(Cc2cc(OC)ccc2O)CC[C@H]1N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C27H36FN3O4/c1-34-22-8-9-26(32)21(17-22)19-29-12-11-24(20(18-29)7-10-27(33)35-2)30-13-15-31(16-14-30)25-6-4-3-5-23(25)28/h3-6,8-9,17,20,24,32H,7,10-16,18-19H2,1-2H3/t20-,24+/m0/s1
InChIKeyNUMMSTILUPVSIO-GBXCKJPGSA-N
MW485.60 g/mol
LogP3.51
Rot. Bonds8

About methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]propanoate

methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]propanoate (PubChem CID 29210381) has the molecular formula C27H36FN3O4 and a molecular weight of 485.60 g/mol. Its IUPAC name is methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]propanoate
PubChem CID29210381
Molecular FormulaC27H36FN3O4
Molecular Weight485.60 g/mol
Exact Mass485.27
IUPAC Namemethyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]propanoate
SMILESCOC(=O)CC[C@H]1CN(Cc2cc(OC)ccc2O)CC[C@H]1N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C27H36FN3O4/c1-34-22-8-9-26(32)21(17-22)19-29-12-11-24(20(18-29)7-10-27(33)35-2)30-13-15-31(16-14-30)25-6-4-3-5-23(25)28/h3-6,8-9,17,20,24,32H,7,10-16,18-19H2,1-2H3/t20-,24+/m0/s1
InChIKeyNUMMSTILUPVSIO-GBXCKJPGSA-N
XLogP3.51
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 53.51
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-4-methoxyphenyl)methyl]piperidin-3-yl]propanoate
CID 26340779
methyl 3-[(3S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate
CID 29258919
methyl 3-[(3S,4R)-1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate
CID 26336414
methyl 3-[(3R,4S)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-3-yl]propanoate
CID 133124408
methyl 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(3-methylphenyl)methyl]piperidin-3-yl]propanoate
CID 29209050
methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate
CID 30852454
3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(pyridin-4-ylmethyl)propanamide
CID 118756858
3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-cyclopentylpropanamide
CID 28740083
3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 45248346
methyl 3-[(3S,4R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanoate
CID 45236041
N-cyclopentyl-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(2-methylpropyl)piperidin-3-yl]propanamide
CID 56857828
N-(1,3-benzodioxol-5-yl)-3-[(3R,4S)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanamide
CID 133115141

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]propanoate?
The IUPAC name of methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]propanoate (CID 29210381) is methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]propanoate?
The canonical SMILES for methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]propanoate is COC(=O)CC[C@H]1CN(Cc2cc(OC)ccc2O)CC[C@H]1N1CCN(c2ccccc2F)CC1.
What is the InChIKey of methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]propanoate?
The InChIKey is NUMMSTILUPVSIO-GBXCKJPGSA-N. The full InChI is InChI=1S/C27H36FN3O4/c1-34-22-8-9-26(32)21(17-22)19-29-12-11-24(20(18-29)7-10-27(33)35-2)30-13-15-31(16-14-30)25-6-4-3-5-23(25)28/h3-6,8-9,17,20,24,32H,7,10-16,18-19H2,1-2H3/t20-,24+/m0/s1.
What are the key properties of methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]propanoate?
methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]propanoate has a molecular weight of 485.60 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]propanoate is sourced from PubChem (CID 29210381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).