(2S,3S,4S)-4-[1-(4-but-1-en-2-ylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid

C19H23NO4 — CID 10520393

IUPAC(2S,3S,4S)-4-[1-(4-but-1-en-2-ylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
SMILESC=C(CC)c1ccc(C(=C)[C@H]2CN[C@H](C(=O)O)[C@H]2CC(=O)O)cc1
InChIInChI=1S/C19H23NO4/c1-4-11(2)13-5-7-14(8-6-13)12(3)16-10-20-18(19(23)24)15(16)9-17(21)22/h5-8,15-16,18,20H,2-4,9-10H2,1H3,(H,21,22)(H,23,24)/t15-,16+,18-/m0/s1
InChIKeyIDYZPOAQRBPXCA-JZXOWHBKSA-N
MW329.40 g/mol
LogP2.89
Rot. Bonds7

About (2S,3S,4S)-4-[1-(4-but-1-en-2-ylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid

(2S,3S,4S)-4-[1-(4-but-1-en-2-ylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid (PubChem CID 10520393) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is (2S,3S,4S)-4-[1-(4-but-1-en-2-ylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-4-[1-(4-but-1-en-2-ylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
PubChem CID10520393
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name(2S,3S,4S)-4-[1-(4-but-1-en-2-ylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
SMILESC=C(CC)c1ccc(C(=C)[C@H]2CN[C@H](C(=O)O)[C@H]2CC(=O)O)cc1
InChIInChI=1S/C19H23NO4/c1-4-11(2)13-5-7-14(8-6-13)12(3)16-10-20-18(19(23)24)15(16)9-17(21)22/h5-8,15-16,18,20H,2-4,9-10H2,1H3,(H,21,22)(H,23,24)/t15-,16+,18-/m0/s1
InChIKeyIDYZPOAQRBPXCA-JZXOWHBKSA-N
XLogP2.89
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S,3S,4S)-4-[1-(4-but-1-en-2-ylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-[1-(4-but-1-en-2-ylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S)-4-[1-(4-but-1-en-2-ylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid (CID 10520393) is (2S,3S,4S)-4-[1-(4-but-1-en-2-ylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-4-[1-(4-but-1-en-2-ylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-4-[1-(4-but-1-en-2-ylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid is C=C(CC)c1ccc(C(=C)[C@H]2CN[C@H](C(=O)O)[C@H]2CC(=O)O)cc1.
What is the InChIKey of (2S,3S,4S)-4-[1-(4-but-1-en-2-ylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is IDYZPOAQRBPXCA-JZXOWHBKSA-N. The full InChI is InChI=1S/C19H23NO4/c1-4-11(2)13-5-7-14(8-6-13)12(3)16-10-20-18(19(23)24)15(16)9-17(21)22/h5-8,15-16,18,20H,2-4,9-10H2,1H3,(H,21,22)(H,23,24)/t15-,16+,18-/m0/s1.
What are the key properties of (2S,3S,4S)-4-[1-(4-but-1-en-2-ylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid?
(2S,3S,4S)-4-[1-(4-but-1-en-2-ylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 329.40 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-4-[1-(4-but-1-en-2-ylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10520393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).