(2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-methoxyphenyl)propanoic acid

C27H34Cl2N2O4 — CID 71460416

IUPAC(2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
InChIInChI=1S/C27H34Cl2N2O4/c1-34-21-4-2-19(3-5-21)16-26(27(32)33)31-14-8-20(9-15-31)18-30-12-10-22(11-13-30)35-23-6-7-24(28)25(29)17-23/h2-7,17,20,22,26H,8-16,18H2,1H3,(H,32,33)/t26-/m0/s1
InChIKeyRMSWKUOSOVPFPF-SANMLTNESA-N
MW521.49 g/mol
LogP5.25
Rot. Bonds9

About (2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-methoxyphenyl)propanoic acid

(2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-methoxyphenyl)propanoic acid (PubChem CID 71460416) has the molecular formula C27H34Cl2N2O4 and a molecular weight of 521.49 g/mol. Its IUPAC name is (2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-methoxyphenyl)propanoic acid
PubChem CID71460416
Molecular FormulaC27H34Cl2N2O4
Molecular Weight521.49 g/mol
Exact Mass520.19
IUPAC Name(2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
InChIInChI=1S/C27H34Cl2N2O4/c1-34-21-4-2-19(3-5-21)16-26(27(32)33)31-14-8-20(9-15-31)18-30-12-10-22(11-13-30)35-23-6-7-24(28)25(29)17-23/h2-7,17,20,22,26H,8-16,18H2,1H3,(H,32,33)/t26-/m0/s1
InChIKeyRMSWKUOSOVPFPF-SANMLTNESA-N
XLogP5.25
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.49
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid
CID 12001832
(2S)-2-[4-[[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid
CID 16040671
(2S)-2-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid
CID 66615619
(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid
CID 66615627
(2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid
CID 66615702
(2S)-3-(2-cyanophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid
CID 9914506
2-[4-[[4-(3,4-Dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid
CID 10005242
2-[4-[4-(3,4-Dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-phenylacetic acid
CID 10151756
(2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 11444350
(2S)-2-[4-[[4-(3-chloro-4-cyano-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid
CID 66615606
(2S)-2-(4-{[4-(3,4-Dichloro-2-methylphenoxy)piperidin-1-yl]methyl}piperidin-1-yl)-3-phenylpropanoic acid
CID 66615617
(2S)-2-[4-[[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid
CID 66615678

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-methoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-methoxyphenyl)propanoic acid (CID 71460416) is (2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-methoxyphenyl)propanoic acid is COc1ccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1.
What is the InChIKey of (2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-methoxyphenyl)propanoic acid?
The InChIKey is RMSWKUOSOVPFPF-SANMLTNESA-N. The full InChI is InChI=1S/C27H34Cl2N2O4/c1-34-21-4-2-19(3-5-21)16-26(27(32)33)31-14-8-20(9-15-31)18-30-12-10-22(11-13-30)35-23-6-7-24(28)25(29)17-23/h2-7,17,20,22,26H,8-16,18H2,1H3,(H,32,33)/t26-/m0/s1.
What are the key properties of (2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-methoxyphenyl)propanoic acid?
(2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-methoxyphenyl)propanoic acid has a molecular weight of 521.49 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 71460416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).