(2R,4R)-1-[3-(2,4-dichlorophenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C14H13Cl2NO4 — CID 79000261

IUPAC(2R,4R)-1-[3-(2,4-dichlorophenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](O)CN1C(=O)C=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H13Cl2NO4/c15-9-3-1-8(11(16)5-9)2-4-13(19)17-7-10(18)6-12(17)14(20)21/h1-5,10,12,18H,6-7H2,(H,20,21)/t10-,12-/m1/s1
InChIKeyGPFYJJLCUCXWKA-ZYHUDNBSSA-N
MW330.17 g/mol
LogP2.05
Rot. Bonds3

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

(2R,4R)-1-[3-(2,4-dichlorophenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 79000261) has the molecular formula C14H13Cl2NO4 and a molecular weight of 330.17 g/mol. Its IUPAC name is (2R,4R)-1-[3-(2,4-dichlorophenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-1-[3-(2,4-dichlorophenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID79000261
Molecular FormulaC14H13Cl2NO4
Molecular Weight330.17 g/mol
Exact Mass329.02
IUPAC Name(2R,4R)-1-[3-(2,4-dichlorophenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](O)CN1C(=O)C=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H13Cl2NO4/c15-9-3-1-8(11(16)5-9)2-4-13(19)17-7-10(18)6-12(17)14(20)21/h1-5,10,12,18H,6-7H2,(H,20,21)/t10-,12-/m1/s1
InChIKeyGPFYJJLCUCXWKA-ZYHUDNBSSA-N
XLogP2.05
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 52.05
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

(2R,4R)-4-hydroxy-1-[3-(2-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 79000720
(2S,4S)-1-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999181
4-hydroxy-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43171339
(2S,4R)-1-[3-(3-bromophenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78952430
(2S,4R)-4-hydroxy-1-[3-(5-methylthiophen-2-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 78952453
(2S,4S)-1-[2-(2,4-dichlorophenoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713514
1-(4-chloro-2-hydroxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 24709404
1-[(2,4-dichlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351539
(2S,4S)-1-[3-(4-ethylphenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78998533
(2S,4R)-1-(4-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30051868
(2R,4R)-1-(5-chloro-2-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 82883948
(2R)-1-[3-(2,5-dichlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 79035391

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[3-(2,4-dichlorophenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-1-[3-(2,4-dichlorophenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 79000261) is (2R,4R)-1-[3-(2,4-dichlorophenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-1-[3-(2,4-dichlorophenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-1-[3-(2,4-dichlorophenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@H]1C[C@@H](O)CN1C(=O)C=Cc1ccc(Cl)cc1Cl.
What is the InChIKey of (2R,4R)-1-[3-(2,4-dichlorophenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is GPFYJJLCUCXWKA-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H13Cl2NO4/c15-9-3-1-8(11(16)5-9)2-4-13(19)17-7-10(18)6-12(17)14(20)21/h1-5,10,12,18H,6-7H2,(H,20,21)/t10-,12-/m1/s1.
What are the key properties of (2R,4R)-1-[3-(2,4-dichlorophenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2R,4R)-1-[3-(2,4-dichlorophenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 330.17 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[3-(2,4-dichlorophenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 79000261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).