2-[(2R,4R)-1-[4-[1-(5-methoxy-2-methylphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid

C27H36N2O4 — CID 130252547

IUPAC2-[(2R,4R)-1-[4-[1-(5-methoxy-2-methylphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid
SMILESCOc1ccc(C)c(N2CCC(Oc3ccc(N4C[C@H](C)C[C@@H]4CC(=O)O)cc3)C(C)C2)c1
InChIInChI=1S/C27H36N2O4/c1-18-13-22(14-27(30)31)29(16-18)21-6-9-23(10-7-21)33-26-11-12-28(17-20(26)3)25-15-24(32-4)8-5-19(25)2/h5-10,15,18,20,22,26H,11-14,16-17H2,1-4H3,(H,30,31)/t18-,20?,22-,26?/m1/s1
InChIKeyWROOMPSHMLMOMN-KUUCWXJRSA-N
MW452.60 g/mol
LogP4.99
Rot. Bonds7

About 2-[(2R,4R)-1-[4-[1-(5-methoxy-2-methylphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid

2-[(2R,4R)-1-[4-[1-(5-methoxy-2-methylphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid (PubChem CID 130252547) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is 2-[(2R,4R)-1-[4-[1-(5-methoxy-2-methylphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4R)-1-[4-[1-(5-methoxy-2-methylphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid
PubChem CID130252547
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name2-[(2R,4R)-1-[4-[1-(5-methoxy-2-methylphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid
SMILESCOc1ccc(C)c(N2CCC(Oc3ccc(N4C[C@H](C)C[C@@H]4CC(=O)O)cc3)C(C)C2)c1
InChIInChI=1S/C27H36N2O4/c1-18-13-22(14-27(30)31)29(16-18)21-6-9-23(10-7-21)33-26-11-12-28(17-20(26)3)25-15-24(32-4)8-5-19(25)2/h5-10,15,18,20,22,26H,11-14,16-17H2,1-4H3,(H,30,31)/t18-,20?,22-,26?/m1/s1
InChIKeyWROOMPSHMLMOMN-KUUCWXJRSA-N
XLogP4.99
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[(2R,4R)-1-[4-[(3R,4R)-1-(2-fluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 171342065
2-[(2S,4R)-4-fluoro-1-[4-[1-(2-fluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 75202606
2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methoxypyrrolidin-2-yl]acetic acid
CID 144629716
2-[(2R,4R)-4-(difluoromethoxy)-1-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid
CID 171352410
2-[(2R,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(methoxymethyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid
CID 130252399
2-[(2R,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid
CID 130252283
2-[1-[4-[1-(2-fluoro-5-methoxyphenyl)-3,5-dimethylpiperidin-4-yl]oxyphenyl]-4-methoxypyrrolidin-2-yl]acetic acid
CID 123652156
2-[4-methyl-1-[4-(2-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid
CID 51349016
bis(2-[(2S,4R)-1-[5-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-methylpyrrolidin-2-yl]acetic acid);bis(2-[(2R,4R)-1-[5-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-methylpyrrolidin-2-yl]acetic acid)
CID 159768922
2-[(2S,3R,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid
CID 130252387
2-[(2S,3R,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 90175580
1-(2-fluoro-5-methoxyphenyl)-3-methyl-4-(4-pyrrolidin-1-ylphenoxy)piperidine
CID 144629681

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R)-1-[4-[1-(5-methoxy-2-methylphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2R,4R)-1-[4-[1-(5-methoxy-2-methylphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid (CID 130252547) is 2-[(2R,4R)-1-[4-[1-(5-methoxy-2-methylphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,4R)-1-[4-[1-(5-methoxy-2-methylphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,4R)-1-[4-[1-(5-methoxy-2-methylphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid is COc1ccc(C)c(N2CCC(Oc3ccc(N4C[C@H](C)C[C@@H]4CC(=O)O)cc3)C(C)C2)c1.
What is the InChIKey of 2-[(2R,4R)-1-[4-[1-(5-methoxy-2-methylphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid?
The InChIKey is WROOMPSHMLMOMN-KUUCWXJRSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-18-13-22(14-27(30)31)29(16-18)21-6-9-23(10-7-21)33-26-11-12-28(17-20(26)3)25-15-24(32-4)8-5-19(25)2/h5-10,15,18,20,22,26H,11-14,16-17H2,1-4H3,(H,30,31)/t18-,20?,22-,26?/m1/s1.
What are the key properties of 2-[(2R,4R)-1-[4-[1-(5-methoxy-2-methylphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid?
2-[(2R,4R)-1-[4-[1-(5-methoxy-2-methylphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid has a molecular weight of 452.60 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R)-1-[4-[1-(5-methoxy-2-methylphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 130252547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).