3-methyl-1-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]pyrrolidine-3-carboxylic acid

C22H25NO3 — CID 122046172

IUPAC3-methyl-1-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C/C=C/c2ccc(OCc3ccccc3)cc2)C1
InChIInChI=1S/C22H25NO3/c1-22(21(24)25)13-15-23(17-22)14-5-8-18-9-11-20(12-10-18)26-16-19-6-3-2-4-7-19/h2-12H,13-17H2,1H3,(H,24,25)/b8-5+
InChIKeyZLMKZVANPVCTHO-VMPITWQZSA-N
MW351.45 g/mol
LogP4.08
Rot. Bonds7

About 3-methyl-1-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]pyrrolidine-3-carboxylic acid (PubChem CID 122046172) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-methyl-1-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]pyrrolidine-3-carboxylic acid
PubChem CID122046172
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name3-methyl-1-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C/C=C/c2ccc(OCc3ccccc3)cc2)C1
InChIInChI=1S/C22H25NO3/c1-22(21(24)25)13-15-23(17-22)14-5-8-18-9-11-20(12-10-18)26-16-19-6-3-2-4-7-19/h2-12H,13-17H2,1H3,(H,24,25)/b8-5+
InChIKeyZLMKZVANPVCTHO-VMPITWQZSA-N
XLogP4.08
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylic acid
CID 55167121
1-(3-phenylprop-2-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 76951361
(2R,3R)-2-methyl-1-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]piperidine-3-carboxylic acid
CID 122125092
3-methyl-1-[2-(2-phenylmethoxyphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 119256206
(1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one
CID 6475153
1-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064263
(2R)-3-methyl-2-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]amino]butanoic acid
CID 122124269
1-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046255
(3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 71814981
N-[4-(4-phenylmethoxyphenyl)but-3-enyl]acetamide
CID 170489660
(E)-1-(azepan-1-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 724601
3,3,5,5-tetramethyl-1-(3-phenylprop-2-enyl)azepane
CID 151473242

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]pyrrolidine-3-carboxylic acid (CID 122046172) is 3-methyl-1-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C/C=C/c2ccc(OCc3ccccc3)cc2)C1.
What is the InChIKey of 3-methyl-1-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZLMKZVANPVCTHO-VMPITWQZSA-N. The full InChI is InChI=1S/C22H25NO3/c1-22(21(24)25)13-15-23(17-22)14-5-8-18-9-11-20(12-10-18)26-16-19-6-3-2-4-7-19/h2-12H,13-17H2,1H3,(H,24,25)/b8-5+.
What are the key properties of 3-methyl-1-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]pyrrolidine-3-carboxylic acid has a molecular weight of 351.45 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122046172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).