2-methyl-2-[4-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]phenoxy]propanoic acid

C22H27NO3 — CID 125434955

IUPAC2-methyl-2-[4-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]phenoxy]propanoic acid
SMILESC[C@H](c1ccc(-c2ccc(OC(C)(C)C(=O)O)cc2)cc1)N1CCCC1
InChIInChI=1S/C22H27NO3/c1-16(23-14-4-5-15-23)17-6-8-18(9-7-17)19-10-12-20(13-11-19)26-22(2,3)21(24)25/h6-13,16H,4-5,14-15H2,1-3H3,(H,24,25)/t16-/m1/s1
InChIKeyRXWOQHNHSXFVRG-MRXNPFEDSA-N
MW353.46 g/mol
LogP4.75
Rot. Bonds6

About 2-methyl-2-[4-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]phenoxy]propanoic acid

2-methyl-2-[4-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]phenoxy]propanoic acid (PubChem CID 125434955) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 2-methyl-2-[4-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]phenoxy]propanoic acid
PubChem CID125434955
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name2-methyl-2-[4-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]phenoxy]propanoic acid
SMILESC[C@H](c1ccc(-c2ccc(OC(C)(C)C(=O)O)cc2)cc1)N1CCCC1
InChIInChI=1S/C22H27NO3/c1-16(23-14-4-5-15-23)17-6-8-18(9-7-17)19-10-12-20(13-11-19)26-22(2,3)21(24)25/h6-13,16H,4-5,14-15H2,1-3H3,(H,24,25)/t16-/m1/s1
InChIKeyRXWOQHNHSXFVRG-MRXNPFEDSA-N
XLogP4.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidine-4-carboxylic acid
CID 119907237
2-methyl-2-(4-pyridin-4-ylphenoxy)propanoic acid
CID 117051509
2-[4-(2-bromo-1-phenylethyl)phenoxy]-2-methylpropanoic acid
CID 68886637
6-[4-(1-pyrrolidin-1-ylethyl)phenyl]pyridazine-3-carboxylic acid
CID 122559884
5-[4-(1-piperidin-1-ylethyl)phenyl]pyrazine-2-carboxylic acid
CID 77093885
2-methyl-2-[4-(trifluoromethoxy)phenoxy]propanoic acid
CID 141051034
1-[1-(4-propan-2-yloxyphenyl)ethyl]piperidine-4-carboxylic acid
CID 65056333
1-[1-[4-(4-thiophen-3-ylphenyl)phenyl]ethyl]pyrrolidine
CID 11515502
CID 131878857
CID 131878857
2-[3-[4-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1,2,4-triazol-1-yl]acetic acid
CID 125440785
1,3-dimethyl-4-[4-(1-piperidin-1-ylethyl)phenyl]pyrazole-5-carboxylic acid
CID 122568378
4-[4-[1-(4-methoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2771200

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]phenoxy]propanoic acid (CID 125434955) is 2-methyl-2-[4-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]phenoxy]propanoic acid is C[C@H](c1ccc(-c2ccc(OC(C)(C)C(=O)O)cc2)cc1)N1CCCC1.
What is the InChIKey of 2-methyl-2-[4-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]phenoxy]propanoic acid?
The InChIKey is RXWOQHNHSXFVRG-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H27NO3/c1-16(23-14-4-5-15-23)17-6-8-18(9-7-17)19-10-12-20(13-11-19)26-22(2,3)21(24)25/h6-13,16H,4-5,14-15H2,1-3H3,(H,24,25)/t16-/m1/s1.
What are the key properties of 2-methyl-2-[4-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]phenoxy]propanoic acid?
2-methyl-2-[4-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]phenoxy]propanoic acid has a molecular weight of 353.46 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]phenoxy]propanoic acid is sourced from PubChem (CID 125434955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).