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

C27H34Cl2N2O3 — CID 71451392

IUPAC(2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-methyl-3-phenylpropanoic acid
SMILESC[C@](Cc1ccccc1)(C(=O)O)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C27H34Cl2N2O3/c1-27(26(32)33,18-20-5-3-2-4-6-20)31-15-9-21(10-16-31)19-30-13-11-22(12-14-30)34-23-7-8-24(28)25(29)17-23/h2-8,17,21-22H,9-16,18-19H2,1H3,(H,32,33)/t27-/m0/s1
InChIKeyZNOFXQRZLXBDTB-MHZLTWQESA-N
MW505.49 g/mol
LogP5.63
Rot. Bonds8

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

(2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-methyl-3-phenylpropanoic acid (PubChem CID 71451392) has the molecular formula C27H34Cl2N2O3 and a molecular weight of 505.49 g/mol. Its IUPAC name is (2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-methyl-3-phenylpropanoic acid
PubChem CID71451392
Molecular FormulaC27H34Cl2N2O3
Molecular Weight505.49 g/mol
Exact Mass504.19
IUPAC Name(2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-methyl-3-phenylpropanoic acid
SMILESC[C@](Cc1ccccc1)(C(=O)O)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C27H34Cl2N2O3/c1-27(26(32)33,18-20-5-3-2-4-6-20)31-15-9-21(10-16-31)19-30-13-11-22(12-14-30)34-23-7-8-24(28)25(29)17-23/h2-8,17,21-22H,9-16,18-19H2,1H3,(H,32,33)/t27-/m0/s1
InChIKeyZNOFXQRZLXBDTB-MHZLTWQESA-N
XLogP5.63
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.49
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-methyl-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-methyl-3-phenylpropanoic acid (CID 71451392) is (2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-methyl-3-phenylpropanoic acid is C[C@](Cc1ccccc1)(C(=O)O)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1.
What is the InChIKey of (2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-methyl-3-phenylpropanoic acid?
The InChIKey is ZNOFXQRZLXBDTB-MHZLTWQESA-N. The full InChI is InChI=1S/C27H34Cl2N2O3/c1-27(26(32)33,18-20-5-3-2-4-6-20)31-15-9-21(10-16-31)19-30-13-11-22(12-14-30)34-23-7-8-24(28)25(29)17-23/h2-8,17,21-22H,9-16,18-19H2,1H3,(H,32,33)/t27-/m0/s1.
What are the key properties of (2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-methyl-3-phenylpropanoic acid?
(2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-methyl-3-phenylpropanoic acid has a molecular weight of 505.49 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 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]-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 71451392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).