2-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]acetic acid

C20H22ClNO4 — CID 46888149

IUPAC2-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCCC[C@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H22ClNO4/c21-15-4-6-18(7-5-15)26-19-10-8-17(9-11-19)25-14-16-3-1-2-12-22(16)13-20(23)24/h4-11,16H,1-3,12-14H2,(H,23,24)/t16-/m0/s1
InChIKeyUONPGQMBZPLCLV-INIZCTEOSA-N
MW375.85 g/mol
LogP4.45
Rot. Bonds7

About 2-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]acetic acid

2-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]acetic acid (PubChem CID 46888149) has the molecular formula C20H22ClNO4 and a molecular weight of 375.85 g/mol. Its IUPAC name is 2-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]acetic acid
PubChem CID46888149
Molecular FormulaC20H22ClNO4
Molecular Weight375.85 g/mol
Exact Mass375.12
IUPAC Name2-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCCC[C@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H22ClNO4/c21-15-4-6-18(7-5-15)26-19-10-8-17(9-11-19)25-14-16-3-1-2-12-22(16)13-20(23)24/h4-11,16H,1-3,12-14H2,(H,23,24)/t16-/m0/s1
InChIKeyUONPGQMBZPLCLV-INIZCTEOSA-N
XLogP4.45
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

DG-051
CID 44818987
(S)-4-(2-((4-(4-chlorophenoxy)phenoxy)methyl)pyrrolidin-1-yl)butanoic acid
CID 44537807
4-[4-(4-Chlorophenoxy)-2-butyn-1-yl]morpholine oxalate
CID 2961620
1-[4-(4-Chlorophenoxy)butyl]piperidine;oxalic acid
CID 24761474
(R)-4-(2-((4-(4-chlorophenoxy)phenoxy)methyl)pyrrolidin-1-yl)butanoic acid
CID 42641156
3-{(R)-2-[4-(4-Chlorophenoxy)phenoxymethyl]pyrrolidin-1-yl}-propionic Acid
CID 42641837
(S)-4-(2-((4-(4-chlorophenoxy)phenoxy)methyl)piperidin-1-yl)butanoic acid
CID 46861647
(S)-2-((4-(4-chlorophenoxy)phenoxy)methyl)piperidine
CID 46888148
(S)-3-(2-((4-(4-chlorophenoxy)phenoxy)methyl)piperidin-1-yl)propanoic acid
CID 46888189
(R)-4-(2-((4-(4-chlorophenoxy)phenoxy)methyl)piperidin-1-yl)butanoic acid
CID 46888190
1-(2-(4-(4-Chlorophenoxy)phenoxy)ethyl)pyrrolidine
CID 49805178
1-[6-(4-Chlorophenoxy)hexyl]piperidine;oxalic acid
CID 127038682

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]acetic acid (CID 46888149) is 2-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]acetic acid is O=C(O)CN1CCCC[C@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]acetic acid?
The InChIKey is UONPGQMBZPLCLV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22ClNO4/c21-15-4-6-18(7-5-15)26-19-10-8-17(9-11-19)25-14-16-3-1-2-12-22(16)13-20(23)24/h4-11,16H,1-3,12-14H2,(H,23,24)/t16-/m0/s1.
What are the key properties of 2-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]acetic acid?
2-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]acetic acid has a molecular weight of 375.85 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 46888149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).