2-[[4-methyl-2-(1-phenylethenyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid

C21H23NO3 — CID 22648416

IUPAC2-[[4-methyl-2-(1-phenylethenyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid
SMILESC=C(c1ccccc1)c1cc(C)ccc1OCC1CCCN1C(=O)O
InChIInChI=1S/C21H23NO3/c1-15-10-11-20(25-14-18-9-6-12-22(18)21(23)24)19(13-15)16(2)17-7-4-3-5-8-17/h3-5,7-8,10-11,13,18H,2,6,9,12,14H2,1H3,(H,23,24)
InChIKeyCWRBOEQPIFDTQQ-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.58
Rot. Bonds5

About 2-[[4-methyl-2-(1-phenylethenyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid

2-[[4-methyl-2-(1-phenylethenyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 22648416) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[[4-methyl-2-(1-phenylethenyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-methyl-2-(1-phenylethenyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid
PubChem CID22648416
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name2-[[4-methyl-2-(1-phenylethenyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid
SMILESC=C(c1ccccc1)c1cc(C)ccc1OCC1CCCN1C(=O)O
InChIInChI=1S/C21H23NO3/c1-15-10-11-20(25-14-18-9-6-12-22(18)21(23)24)19(13-15)16(2)17-7-4-3-5-8-17/h3-5,7-8,10-11,13,18H,2,6,9,12,14H2,1H3,(H,23,24)
InChIKeyCWRBOEQPIFDTQQ-UHFFFAOYSA-N
XLogP4.58
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(5-amino-2-methoxyphenoxy)methyl]pyrrolidine-1-carboxylic acid
CID 69082020
4-oxo-4-[2-[(2-prop-1-en-2-ylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid
CID 89011951
4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]benzene-1,3-dicarboxylic acid
CID 69334242
(2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 22867973
2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoic acid
CID 170367933
5-methyl-2-(oxan-2-ylmethoxy)benzoic acid
CID 55025159
[2-(hydroxymethyl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 43421310
2-(2,4-dimethylphenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79030302
3-acetamido-4-[[(2S)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid
CID 71207242
1-[2-(phenoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 142036385
2-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid
CID 175772161
(2,5-dimethylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028912

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-2-(1-phenylethenyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[[4-methyl-2-(1-phenylethenyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid (CID 22648416) is 2-[[4-methyl-2-(1-phenylethenyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[[4-methyl-2-(1-phenylethenyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[[4-methyl-2-(1-phenylethenyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid is C=C(c1ccccc1)c1cc(C)ccc1OCC1CCCN1C(=O)O.
What is the InChIKey of 2-[[4-methyl-2-(1-phenylethenyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is CWRBOEQPIFDTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-15-10-11-20(25-14-18-9-6-12-22(18)21(23)24)19(13-15)16(2)17-7-4-3-5-8-17/h3-5,7-8,10-11,13,18H,2,6,9,12,14H2,1H3,(H,23,24).
What are the key properties of 2-[[4-methyl-2-(1-phenylethenyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid?
2-[[4-methyl-2-(1-phenylethenyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 337.42 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-2-(1-phenylethenyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 22648416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).