methyl 3-[5-chloro-2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]phenyl]propanoate

C26H34Cl2N2O4 — CID 68529883

IUPACmethyl 3-[5-chloro-2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]phenyl]propanoate
SMILESCOC(=O)CCc1cc(Cl)ccc1OC[C@@](C)(O)CNC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H34Cl2N2O4/c1-26(32,18-34-24-9-8-22(28)15-20(24)5-10-25(31)33-2)17-29-23-11-13-30(14-12-23)16-19-3-6-21(27)7-4-19/h3-4,6-9,15,23,29,32H,5,10-14,16-18H2,1-2H3/t26-/m0/s1
InChIKeyMSPMHWMQWXUYND-SANMLTNESA-N
MW509.47 g/mol
LogP4.48
Rot. Bonds11

About methyl 3-[5-chloro-2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]phenyl]propanoate

methyl 3-[5-chloro-2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]phenyl]propanoate (PubChem CID 68529883) has the molecular formula C26H34Cl2N2O4 and a molecular weight of 509.47 g/mol. Its IUPAC name is methyl 3-[5-chloro-2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-chloro-2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]phenyl]propanoate
PubChem CID68529883
Molecular FormulaC26H34Cl2N2O4
Molecular Weight509.47 g/mol
Exact Mass508.19
IUPAC Namemethyl 3-[5-chloro-2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]phenyl]propanoate
SMILESCOC(=O)CCc1cc(Cl)ccc1OC[C@@](C)(O)CNC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H34Cl2N2O4/c1-26(32,18-34-24-9-8-22(28)15-20(24)5-10-25(31)33-2)17-29-23-11-13-30(14-12-23)16-19-3-6-21(27)7-4-19/h3-4,6-9,15,23,29,32H,5,10-14,16-18H2,1-2H3/t26-/m0/s1
InChIKeyMSPMHWMQWXUYND-SANMLTNESA-N
XLogP4.48
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.47
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[5-chloro-2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]phenyl]propanoate with MolForge

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Related Compounds

[4-Chloro-2-[[(3S)-4-[(4-chlorophenyl)acetyl]-3-methyl-1-piperazinyl]methyl]phenoxy]acetic Acid
CID 51357124
2-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-fluorophenyl]acetic acid
CID 16061473
3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid
CID 16657272
3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-fluorophenyl]propanoic acid
CID 16657274
3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-5-fluorophenyl]propanoic acid
CID 16657338
2-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]acetic acid
CID 16657339
3-[2-[3-[[1-[(4-Chlorophenyl)methyl]piperidin-4-yl]amino]propoxy]-4-fluorophenyl]propanoic acid
CID 16657397
2-[2-[(2S)-3-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid
CID 16657403
2-[2-[(2S)-3-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid
CID 16657455
2-[2-[(2S)-3-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxypropoxy]phenyl]acetic acid
CID 16657457
2-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-3,4-difluorophenyl]acetic acid
CID 16657459
2-[2-[3-[[(2S,5S)-1-[(4-chlorophenyl)methyl]-2,5-dimethylpiperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-fluorophenyl]acetic acid
CID 16657534

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-chloro-2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[5-chloro-2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]phenyl]propanoate (CID 68529883) is methyl 3-[5-chloro-2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[5-chloro-2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[5-chloro-2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]phenyl]propanoate is COC(=O)CCc1cc(Cl)ccc1OC[C@@](C)(O)CNC1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of methyl 3-[5-chloro-2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]phenyl]propanoate?
The InChIKey is MSPMHWMQWXUYND-SANMLTNESA-N. The full InChI is InChI=1S/C26H34Cl2N2O4/c1-26(32,18-34-24-9-8-22(28)15-20(24)5-10-25(31)33-2)17-29-23-11-13-30(14-12-23)16-19-3-6-21(27)7-4-19/h3-4,6-9,15,23,29,32H,5,10-14,16-18H2,1-2H3/t26-/m0/s1.
What are the key properties of methyl 3-[5-chloro-2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]phenyl]propanoate?
methyl 3-[5-chloro-2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]phenyl]propanoate has a molecular weight of 509.47 g/mol, XLogP of 4.48, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-chloro-2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]phenyl]propanoate is sourced from PubChem (CID 68529883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).