3-[(2R)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid

C20H22ClNO4 — CID 42641837

IUPAC3-[(2R)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC[C@@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H22ClNO4/c21-15-3-5-18(6-4-15)26-19-9-7-17(8-10-19)25-14-16-2-1-12-22(16)13-11-20(23)24/h3-10,16H,1-2,11-14H2,(H,23,24)/t16-/m1/s1
InChIKeyRKVMCLQIEMOIKL-MRXNPFEDSA-N
MW375.85 g/mol
LogP4.45
Rot. Bonds8

About 3-[(2R)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid

3-[(2R)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 42641837) has the molecular formula C20H22ClNO4 and a molecular weight of 375.85 g/mol. Its IUPAC name is 3-[(2R)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid
PubChem CID42641837
Molecular FormulaC20H22ClNO4
Molecular Weight375.85 g/mol
Exact Mass375.12
IUPAC Name3-[(2R)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC[C@@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H22ClNO4/c21-15-3-5-18(6-4-15)26-19-9-7-17(8-10-19)25-14-16-2-1-12-22(16)13-11-20(23)24/h3-10,16H,1-2,11-14H2,(H,23,24)/t16-/m1/s1
InChIKeyRKVMCLQIEMOIKL-MRXNPFEDSA-N
XLogP4.45
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
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
(R)-4-(2-((4-(4-chlorophenoxy)phenoxy)methyl)pyrrolidin-1-yl)butanoic acid
CID 42641156
(R)-2-[4-(4-Chlorophenoxy)phenoxymethyl]pyrrolidine
CID 42641832
(S)-4-(2-((4-(4-chlorophenoxy)phenoxy)methyl)piperidin-1-yl)butanoic acid
CID 46861647
(S)-2-(2-((4-(4-chlorophenoxy)phenoxy)methyl)piperidin-1-yl)acetic acid
CID 46888149
(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
4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-ium-1-yl]butanoate
CID 72199860
(2S,4S)-4-(3-chlorophenoxy)-1-propylpyrrolidine-2-carboxylic acid
CID 54580821
Biclofibrate
CID 10319363

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-[(2R)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid (CID 42641837) is 3-[(2R)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[(2R)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-[(2R)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid is O=C(O)CCN1CCC[C@@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[(2R)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid?
The InChIKey is RKVMCLQIEMOIKL-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22ClNO4/c21-15-3-5-18(6-4-15)26-19-9-7-17(8-10-19)25-14-16-2-1-12-22(16)13-11-20(23)24/h3-10,16H,1-2,11-14H2,(H,23,24)/t16-/m1/s1.
What are the key properties of 3-[(2R)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid?
3-[(2R)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 375.85 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 42641837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).