2-[2,6-dimethyl-4-[2-[(3S)-1-prop-1-en-2-ylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid

C21H31NO3 — CID 146605927

IUPAC2-[2,6-dimethyl-4-[2-[(3S)-1-prop-1-en-2-ylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid
SMILESC=C(C)N1CC[C@H](CCc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)C1
InChIInChI=1S/C21H31NO3/c1-14(2)22-10-9-17(13-22)7-8-18-11-15(3)19(16(4)12-18)25-21(5,6)20(23)24/h11-12,17H,1,7-10,13H2,2-6H3,(H,23,24)/t17-/m0/s1
InChIKeyVGXRMYOGEFCVLN-KRWDZBQOSA-N
MW345.48 g/mol
LogP4.33
Rot. Bonds7

About 2-[2,6-dimethyl-4-[2-[(3S)-1-prop-1-en-2-ylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid

2-[2,6-dimethyl-4-[2-[(3S)-1-prop-1-en-2-ylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 146605927) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[2-[(3S)-1-prop-1-en-2-ylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[2-[(3S)-1-prop-1-en-2-ylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid
PubChem CID146605927
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name2-[2,6-dimethyl-4-[2-[(3S)-1-prop-1-en-2-ylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid
SMILESC=C(C)N1CC[C@H](CCc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)C1
InChIInChI=1S/C21H31NO3/c1-14(2)22-10-9-17(13-22)7-8-18-11-15(3)19(16(4)12-18)25-21(5,6)20(23)24/h11-12,17H,1,7-10,13H2,2-6H3,(H,23,24)/t17-/m0/s1
InChIKeyVGXRMYOGEFCVLN-KRWDZBQOSA-N
XLogP4.33
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2,6-dimethyl-4-(1-prop-1-en-2-ylpyrrolidin-3-yl)phenoxy]-2-methylpropanoic acid
CID 145439765
2-[2,6-dimethyl-4-[[(3S)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 146605686
2-(4-ethyl-2,6-dimethylphenoxy)-2-methylpropanoic acid
CID 145439775
2-[4-[2-[(3R)-1-cyclopentyloxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 153013703
2-[4-(3,4-dimethyl-5-oxo-5-phenylpentyl)-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 138649197
tert-butyl (3S)-3-[2-(4-aminophenyl)ethyl]pyrrolidine-1-carboxylate
CID 67239593
2-[2,6-dimethyl-4-[2-[4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid
CID 139338943
3-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxylic acid
CID 69258628
3-[(2-methylpropan-2-yl)oxymethyl]-1-prop-1-en-2-ylpyrrolidine
CID 159458863
4-[2-(4-tert-butylphenyl)ethyl]piperidine-1-carboxylic acid
CID 174516040
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[2-[(3S)-1-prop-1-en-2-ylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2,6-dimethyl-4-[2-[(3S)-1-prop-1-en-2-ylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid (CID 146605927) is 2-[2,6-dimethyl-4-[2-[(3S)-1-prop-1-en-2-ylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-[2-[(3S)-1-prop-1-en-2-ylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-[2-[(3S)-1-prop-1-en-2-ylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid is C=C(C)N1CC[C@H](CCc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)C1.
What is the InChIKey of 2-[2,6-dimethyl-4-[2-[(3S)-1-prop-1-en-2-ylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is VGXRMYOGEFCVLN-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H31NO3/c1-14(2)22-10-9-17(13-22)7-8-18-11-15(3)19(16(4)12-18)25-21(5,6)20(23)24/h11-12,17H,1,7-10,13H2,2-6H3,(H,23,24)/t17-/m0/s1.
What are the key properties of 2-[2,6-dimethyl-4-[2-[(3S)-1-prop-1-en-2-ylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid?
2-[2,6-dimethyl-4-[2-[(3S)-1-prop-1-en-2-ylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 345.48 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[2-[(3S)-1-prop-1-en-2-ylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 146605927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).