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

C21H24ClNO4 — CID 42641156

IUPAC4-[(2R)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCC[C@@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H24ClNO4/c22-16-5-7-19(8-6-16)27-20-11-9-18(10-12-20)26-15-17-3-1-13-23(17)14-2-4-21(24)25/h5-12,17H,1-4,13-15H2,(H,24,25)/t17-/m1/s1
InChIKeyPVCTYSQBVIGZRU-QGZVFWFLSA-N
MW389.88 g/mol
LogP4.84
Rot. Bonds9

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

4-[(2R)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 42641156) has the molecular formula C21H24ClNO4 and a molecular weight of 389.88 g/mol. Its IUPAC name is 4-[(2R)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(2R)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
PubChem CID42641156
Molecular FormulaC21H24ClNO4
Molecular Weight389.88 g/mol
Exact Mass389.14
IUPAC Name4-[(2R)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCC[C@@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H24ClNO4/c22-16-5-7-19(8-6-16)27-20-11-9-18(10-12-20)26-15-17-3-1-13-23(17)14-2-4-21(24)25/h5-12,17H,1-4,13-15H2,(H,24,25)/t17-/m1/s1
InChIKeyPVCTYSQBVIGZRU-QGZVFWFLSA-N
XLogP4.84
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 54.84
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)-2-[4-(4-Chlorophenoxy)phenoxymethyl]pyrrolidine
CID 42641832
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-(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
(2R)-1-[2-(3-chlorophenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 71914108

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid?
The IUPAC name of 4-[(2R)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid (CID 42641156) is 4-[(2R)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[(2R)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 4-[(2R)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid is O=C(O)CCCN1CCC[C@@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[(2R)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid?
The InChIKey is PVCTYSQBVIGZRU-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24ClNO4/c22-16-5-7-19(8-6-16)27-20-11-9-18(10-12-20)26-15-17-3-1-13-23(17)14-2-4-21(24)25/h5-12,17H,1-4,13-15H2,(H,24,25)/t17-/m1/s1.
What are the key properties of 4-[(2R)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid?
4-[(2R)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 389.88 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 42641156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).