(2S,4S)-1-[3-(4-ethylphenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C16H19NO4 — CID 78998533

IUPAC(2S,4S)-1-[3-(4-ethylphenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCc1ccc(C=CC(=O)N2C[C@@H](O)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C16H19NO4/c1-2-11-3-5-12(6-4-11)7-8-15(19)17-10-13(18)9-14(17)16(20)21/h3-8,13-14,18H,2,9-10H2,1H3,(H,20,21)/t13-,14-/m0/s1
InChIKeyWAKZTXINTICWSV-KBPBESRZSA-N
MW289.33 g/mol
LogP1.31
Rot. Bonds4

About (2S,4S)-1-[3-(4-ethylphenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4S)-1-[3-(4-ethylphenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 78998533) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (2S,4S)-1-[3-(4-ethylphenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[3-(4-ethylphenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID78998533
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(2S,4S)-1-[3-(4-ethylphenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCc1ccc(C=CC(=O)N2C[C@@H](O)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C16H19NO4/c1-2-11-3-5-12(6-4-11)7-8-15(19)17-10-13(18)9-14(17)16(20)21/h3-8,13-14,18H,2,9-10H2,1H3,(H,20,21)/t13-,14-/m0/s1
InChIKeyWAKZTXINTICWSV-KBPBESRZSA-N
XLogP1.31
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43171339
(2S,4S)-1-[(4-ethylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712537
(2R,4R)-4-hydroxy-1-[3-(2-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 79000720
(2S,4R)-1-[3-(3-bromophenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78952430
(2S,4R)-4-hydroxy-1-(3-pyridin-3-ylprop-2-enoyl)pyrrolidine-2-carboxylic acid
CID 78952447
4-hydroxy-1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43356958
(2S,4R)-4-hydroxy-1-[3-(5-methylthiophen-2-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 78952453
(2R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 79000861
(2S,4S)-1-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999181
(2S)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 62390121
(2S)-4-hydroxy-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61151655
(2S,4S)-1-[2-(4-bromophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 30120664

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[3-(4-ethylphenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[3-(4-ethylphenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 78998533) is (2S,4S)-1-[3-(4-ethylphenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[3-(4-ethylphenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[3-(4-ethylphenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid is CCc1ccc(C=CC(=O)N2C[C@@H](O)C[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S,4S)-1-[3-(4-ethylphenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is WAKZTXINTICWSV-KBPBESRZSA-N. The full InChI is InChI=1S/C16H19NO4/c1-2-11-3-5-12(6-4-11)7-8-15(19)17-10-13(18)9-14(17)16(20)21/h3-8,13-14,18H,2,9-10H2,1H3,(H,20,21)/t13-,14-/m0/s1.
What are the key properties of (2S,4S)-1-[3-(4-ethylphenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-[3-(4-ethylphenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[3-(4-ethylphenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 78998533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).