methyl (2S)-3-cyclopentyl-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoate

C26H38Cl2N2O3 — CID 11992184

IUPACmethyl (2S)-3-cyclopentyl-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoate
SMILESCOC(=O)[C@H](CC1CCCC1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C26H38Cl2N2O3/c1-32-26(31)25(16-19-4-2-3-5-19)30-14-8-20(9-15-30)18-29-12-10-21(11-13-29)33-22-6-7-23(27)24(28)17-22/h6-7,17,19-21,25H,2-5,8-16,18H2,1H3/t25-/m0/s1
InChIKeyGLYMCKKQNFZXCK-VWLOTQADSA-N
MW497.51 g/mol
LogP5.67
Rot. Bonds8

About methyl (2S)-3-cyclopentyl-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoate

methyl (2S)-3-cyclopentyl-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoate (PubChem CID 11992184) has the molecular formula C26H38Cl2N2O3 and a molecular weight of 497.51 g/mol. Its IUPAC name is methyl (2S)-3-cyclopentyl-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-cyclopentyl-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoate
PubChem CID11992184
Molecular FormulaC26H38Cl2N2O3
Molecular Weight497.51 g/mol
Exact Mass496.23
IUPAC Namemethyl (2S)-3-cyclopentyl-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoate
SMILESCOC(=O)[C@H](CC1CCCC1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C26H38Cl2N2O3/c1-32-26(31)25(16-19-4-2-3-5-19)30-14-8-20(9-15-30)18-29-12-10-21(11-13-29)33-22-6-7-23(27)24(28)17-22/h6-7,17,19-21,25H,2-5,8-16,18H2,1H3/t25-/m0/s1
InChIKeyGLYMCKKQNFZXCK-VWLOTQADSA-N
XLogP5.67
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.51
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-cyclopentyl-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoate?
The IUPAC name of methyl (2S)-3-cyclopentyl-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoate (CID 11992184) is methyl (2S)-3-cyclopentyl-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoate.
What is the SMILES notation for methyl (2S)-3-cyclopentyl-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoate?
The canonical SMILES for methyl (2S)-3-cyclopentyl-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoate is COC(=O)[C@H](CC1CCCC1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1.
What is the InChIKey of methyl (2S)-3-cyclopentyl-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoate?
The InChIKey is GLYMCKKQNFZXCK-VWLOTQADSA-N. The full InChI is InChI=1S/C26H38Cl2N2O3/c1-32-26(31)25(16-19-4-2-3-5-19)30-14-8-20(9-15-30)18-29-12-10-21(11-13-29)33-22-6-7-23(27)24(28)17-22/h6-7,17,19-21,25H,2-5,8-16,18H2,1H3/t25-/m0/s1.
What are the key properties of methyl (2S)-3-cyclopentyl-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoate?
methyl (2S)-3-cyclopentyl-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoate has a molecular weight of 497.51 g/mol, XLogP of 5.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-cyclopentyl-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoate is sourced from PubChem (CID 11992184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).