(3S)-1-(2,3,5-triiodobenzoyl)piperidine-3-carboxylic acid

C13H12I3NO3 — CID 81125455

IUPAC(3S)-1-(2,3,5-triiodobenzoyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)c2cc(I)cc(I)c2I)C1
InChIInChI=1S/C13H12I3NO3/c14-8-4-9(11(16)10(15)5-8)12(18)17-3-1-2-7(6-17)13(19)20/h4-5,7H,1-3,6H2,(H,19,20)/t7-/m0/s1
InChIKeyXQTIGYMFSDZCPG-ZETCQYMHSA-N
MW610.96 g/mol
LogP3.44
Rot. Bonds2

About (3S)-1-(2,3,5-triiodobenzoyl)piperidine-3-carboxylic acid

(3S)-1-(2,3,5-triiodobenzoyl)piperidine-3-carboxylic acid (PubChem CID 81125455) has the molecular formula C13H12I3NO3 and a molecular weight of 610.96 g/mol. Its IUPAC name is (3S)-1-(2,3,5-triiodobenzoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(2,3,5-triiodobenzoyl)piperidine-3-carboxylic acid
PubChem CID81125455
Molecular FormulaC13H12I3NO3
Molecular Weight610.96 g/mol
Exact Mass610.80
IUPAC Name(3S)-1-(2,3,5-triiodobenzoyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)c2cc(I)cc(I)c2I)C1
InChIInChI=1S/C13H12I3NO3/c14-8-4-9(11(16)10(15)5-8)12(18)17-3-1-2-7(6-17)13(19)20/h4-5,7H,1-3,6H2,(H,19,20)/t7-/m0/s1
InChIKeyXQTIGYMFSDZCPG-ZETCQYMHSA-N
XLogP3.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.96
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(3R)-1-(2-hydroxy-3,5-diiodobenzoyl)piperidine-3-carboxylic acid
CID 81119717
[3-(hydroxymethyl)piperidin-1-yl]-(2,3,5-triiodophenyl)methanone
CID 43403373
(3S)-1-(2,5-dihydroxybenzoyl)piperidine-3-carboxylic acid
CID 107721752
1-(2,5-dimethylthiophene-3-carbonyl)piperidine-3-carboxylic acid
CID 43355862
(3R)-1-(2-hydroxybenzoyl)piperidine-3-carboxylic acid
CID 30049767
(3S)-1-(2,4,5-trimethoxybenzoyl)piperidine-3-carboxylic acid
CID 119113499
(3S)-1-(2-chloro-4,5-dimethylbenzoyl)piperidine-3-carboxylic acid
CID 120514108
1-(3,5-dichlorobenzoyl)piperidine-3-carboxylic acid
CID 16774326
(3R)-1-(2-benzoylbenzoyl)piperidine-3-carboxylic acid
CID 97233562
1-(5-bromo-2-fluorobenzoyl)piperidine-3-carboxylic acid
CID 24710129
(3R)-1-(2-fluoro-5-methylbenzoyl)piperidine-3-carboxylic acid
CID 81119715
1-(3,4-dihydroxybenzoyl)piperidine-3-carboxylic acid
CID 107727974

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,3,5-triiodobenzoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(2,3,5-triiodobenzoyl)piperidine-3-carboxylic acid (CID 81125455) is (3S)-1-(2,3,5-triiodobenzoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(2,3,5-triiodobenzoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(2,3,5-triiodobenzoyl)piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)c2cc(I)cc(I)c2I)C1.
What is the InChIKey of (3S)-1-(2,3,5-triiodobenzoyl)piperidine-3-carboxylic acid?
The InChIKey is XQTIGYMFSDZCPG-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H12I3NO3/c14-8-4-9(11(16)10(15)5-8)12(18)17-3-1-2-7(6-17)13(19)20/h4-5,7H,1-3,6H2,(H,19,20)/t7-/m0/s1.
What are the key properties of (3S)-1-(2,3,5-triiodobenzoyl)piperidine-3-carboxylic acid?
(3S)-1-(2,3,5-triiodobenzoyl)piperidine-3-carboxylic acid has a molecular weight of 610.96 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,3,5-triiodobenzoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 81125455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).