(2S,4S)-4-hydroxy-1-(2,3,5-triiodobenzoyl)pyrrolidine-2-carboxylic acid

C12H10I3NO4 — CID 64713169

IUPAC(2S,4S)-4-hydroxy-1-(2,3,5-triiodobenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C12H10I3NO4/c13-5-1-7(10(15)8(14)2-5)11(18)16-4-6(17)3-9(16)12(19)20/h1-2,6,9,17H,3-4H2,(H,19,20)/t6-,9-/m0/s1
InChIKeyHTCYKAYUXSHOAP-RCOVLWMOSA-N
MW612.93 g/mol
LogP2.16
Rot. Bonds2

About (2S,4S)-4-hydroxy-1-(2,3,5-triiodobenzoyl)pyrrolidine-2-carboxylic acid

(2S,4S)-4-hydroxy-1-(2,3,5-triiodobenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 64713169) has the molecular formula C12H10I3NO4 and a molecular weight of 612.93 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-1-(2,3,5-triiodobenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-1-(2,3,5-triiodobenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID64713169
Molecular FormulaC12H10I3NO4
Molecular Weight612.93 g/mol
Exact Mass612.77
IUPAC Name(2S,4S)-4-hydroxy-1-(2,3,5-triiodobenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C12H10I3NO4/c13-5-1-7(10(15)8(14)2-5)11(18)16-4-6(17)3-9(16)12(19)20/h1-2,6,9,17H,3-4H2,(H,19,20)/t6-,9-/m0/s1
InChIKeyHTCYKAYUXSHOAP-RCOVLWMOSA-N
XLogP2.16
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.93
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-1-(2-bromo-5-iodobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114027432
2-methyl-1-(2,3,5-triiodobenzoyl)piperidine-4-carboxylic acid
CID 106742074
(2S)-1-(2-bromobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61151791
1-(3,6-dichloropyridazine-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 43356897
(2S,4R)-1-(3,6-dimethylpyridazine-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 113439181
1-(4-chloro-2-hydroxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 24709404
(2R,4R)-4-hydroxy-1-(2-methylfuran-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 30055184
(2S,4S)-4-hydroxy-1-(4-methylthiophene-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 79802956
(2R,4R)-1-(2,6-dichloropyridine-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114036820
(2S,4R)-1-(5-amino-2-bromobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 115297354
1-(4-bromo-2-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 43805416
(2S,4R)-1-(4-bromo-2-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63856209

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-1-(2,3,5-triiodobenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-hydroxy-1-(2,3,5-triiodobenzoyl)pyrrolidine-2-carboxylic acid (CID 64713169) is (2S,4S)-4-hydroxy-1-(2,3,5-triiodobenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-hydroxy-1-(2,3,5-triiodobenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-hydroxy-1-(2,3,5-triiodobenzoyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](O)CN1C(=O)c1cc(I)cc(I)c1I.
What is the InChIKey of (2S,4S)-4-hydroxy-1-(2,3,5-triiodobenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is HTCYKAYUXSHOAP-RCOVLWMOSA-N. The full InChI is InChI=1S/C12H10I3NO4/c13-5-1-7(10(15)8(14)2-5)11(18)16-4-6(17)3-9(16)12(19)20/h1-2,6,9,17H,3-4H2,(H,19,20)/t6-,9-/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-1-(2,3,5-triiodobenzoyl)pyrrolidine-2-carboxylic acid?
(2S,4S)-4-hydroxy-1-(2,3,5-triiodobenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 612.93 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-1-(2,3,5-triiodobenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64713169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).