(2R)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid

C27H34Cl2N2O3 — CID 71072060

IUPAC(2R)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid
SMILESCc1c(OC2CCN(CC3CCN([C@H](Cc4ccccc4)C(=O)O)CC3)CC2)ccc(Cl)c1Cl
InChIInChI=1S/C27H34Cl2N2O3/c1-19-25(8-7-23(28)26(19)29)34-22-11-13-30(14-12-22)18-21-9-15-31(16-10-21)24(27(32)33)17-20-5-3-2-4-6-20/h2-8,21-22,24H,9-18H2,1H3,(H,32,33)/t24-/m1/s1
InChIKeyMYZGZNJBQOQRTJ-XMMPIXPASA-N
MW505.49 g/mol
LogP5.55
Rot. Bonds8

About (2R)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid

(2R)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid (PubChem CID 71072060) has the molecular formula C27H34Cl2N2O3 and a molecular weight of 505.49 g/mol. Its IUPAC name is (2R)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid
PubChem CID71072060
Molecular FormulaC27H34Cl2N2O3
Molecular Weight505.49 g/mol
Exact Mass504.19
IUPAC Name(2R)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid
SMILESCc1c(OC2CCN(CC3CCN([C@H](Cc4ccccc4)C(=O)O)CC3)CC2)ccc(Cl)c1Cl
InChIInChI=1S/C27H34Cl2N2O3/c1-19-25(8-7-23(28)26(19)29)34-22-11-13-30(14-12-22)18-21-9-15-31(16-10-21)24(27(32)33)17-20-5-3-2-4-6-20/h2-8,21-22,24H,9-18H2,1H3,(H,32,33)/t24-/m1/s1
InChIKeyMYZGZNJBQOQRTJ-XMMPIXPASA-N
XLogP5.55
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 ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid (CID 71072060) is (2R)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid is Cc1c(OC2CCN(CC3CCN([C@H](Cc4ccccc4)C(=O)O)CC3)CC2)ccc(Cl)c1Cl.
What is the InChIKey of (2R)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid?
The InChIKey is MYZGZNJBQOQRTJ-XMMPIXPASA-N. The full InChI is InChI=1S/C27H34Cl2N2O3/c1-19-25(8-7-23(28)26(19)29)34-22-11-13-30(14-12-22)18-21-9-15-31(16-10-21)24(27(32)33)17-20-5-3-2-4-6-20/h2-8,21-22,24H,9-18H2,1H3,(H,32,33)/t24-/m1/s1.
What are the key properties of (2R)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid?
(2R)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid has a molecular weight of 505.49 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 71072060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).