(2S)-1-[3-[2-[(E)-2-phenylethenyl]phenoxy]butanoyl]pyrrolidine-2-carboxylic acid

C23H25NO4 — CID 67863216

IUPAC(2S)-1-[3-[2-[(E)-2-phenylethenyl]phenoxy]butanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(CC(=O)N1CCC[C@H]1C(=O)O)Oc1ccccc1/C=C/c1ccccc1
InChIInChI=1S/C23H25NO4/c1-17(16-22(25)24-15-7-11-20(24)23(26)27)28-21-12-6-5-10-19(21)14-13-18-8-3-2-4-9-18/h2-6,8-10,12-14,17,20H,7,11,15-16H2,1H3,(H,26,27)/b14-13+/t17?,20-/m0/s1
InChIKeyNMMOJYHENSBGPC-DBJFEGIHSA-N
MW379.46 g/mol
LogP4.09
Rot. Bonds7

About (2S)-1-[3-[2-[(E)-2-phenylethenyl]phenoxy]butanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-[2-[(E)-2-phenylethenyl]phenoxy]butanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 67863216) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is (2S)-1-[3-[2-[(E)-2-phenylethenyl]phenoxy]butanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-[2-[(E)-2-phenylethenyl]phenoxy]butanoyl]pyrrolidine-2-carboxylic acid
PubChem CID67863216
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name(2S)-1-[3-[2-[(E)-2-phenylethenyl]phenoxy]butanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(CC(=O)N1CCC[C@H]1C(=O)O)Oc1ccccc1/C=C/c1ccccc1
InChIInChI=1S/C23H25NO4/c1-17(16-22(25)24-15-7-11-20(24)23(26)27)28-21-12-6-5-10-19(21)14-13-18-8-3-2-4-9-18/h2-6,8-10,12-14,17,20H,7,11,15-16H2,1H3,(H,26,27)/b14-13+/t17?,20-/m0/s1
InChIKeyNMMOJYHENSBGPC-DBJFEGIHSA-N
XLogP4.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-1-[4-[2-[(E)-2-phenylethenyl]phenoxy]butanoyl]pyrrolidine-2-carboxylate
CID 67862935
(2R)-1-[2-(2-propan-2-yloxyphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 119371810
1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 22665663
1-(3-hydroxybutanoyl)pyrrolidine-2-carboxylic acid
CID 139391002
(2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 10535993
(2R)-1-(3-phenylpentanoyl)pyrrolidine-2-carboxylic acid
CID 119372031
(2R)-1-[3-(1,3-dioxoisoindol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid
CID 164643870
4-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 126772311
1-[2-(2-methoxyanilino)acetyl]pyrrolidine-2-carboxylic acid
CID 119356018
(2S)-1-(3,4-diphenylbutanoyl)pyrrolidine-2-carboxylic acid
CID 119364861
(2R)-1-[(3S)-3-pyridin-4-ylbutanoyl]pyrrolidine-2-carboxylic acid
CID 125149822
(2R)-1-[2-(2-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78922074

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[2-[(E)-2-phenylethenyl]phenoxy]butanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-[2-[(E)-2-phenylethenyl]phenoxy]butanoyl]pyrrolidine-2-carboxylic acid (CID 67863216) is (2S)-1-[3-[2-[(E)-2-phenylethenyl]phenoxy]butanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-[2-[(E)-2-phenylethenyl]phenoxy]butanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-[2-[(E)-2-phenylethenyl]phenoxy]butanoyl]pyrrolidine-2-carboxylic acid is CC(CC(=O)N1CCC[C@H]1C(=O)O)Oc1ccccc1/C=C/c1ccccc1.
What is the InChIKey of (2S)-1-[3-[2-[(E)-2-phenylethenyl]phenoxy]butanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NMMOJYHENSBGPC-DBJFEGIHSA-N. The full InChI is InChI=1S/C23H25NO4/c1-17(16-22(25)24-15-7-11-20(24)23(26)27)28-21-12-6-5-10-19(21)14-13-18-8-3-2-4-9-18/h2-6,8-10,12-14,17,20H,7,11,15-16H2,1H3,(H,26,27)/b14-13+/t17?,20-/m0/s1.
What are the key properties of (2S)-1-[3-[2-[(E)-2-phenylethenyl]phenoxy]butanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-[2-[(E)-2-phenylethenyl]phenoxy]butanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 379.46 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[2-[(E)-2-phenylethenyl]phenoxy]butanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67863216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).