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

C13H12Cl2INO3 — CID 66264568

IUPAC(2S)-1-(3,5-dichloro-2-iodobenzoyl)piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1C(=O)c1cc(Cl)cc(Cl)c1I
InChIInChI=1S/C13H12Cl2INO3/c14-7-5-8(11(16)9(15)6-7)12(18)17-4-2-1-3-10(17)13(19)20/h5-6,10H,1-4H2,(H,19,20)/t10-/m0/s1
InChIKeyGIJXBHKDFYPZLW-JTQLQIEISA-N
MW428.05 g/mol
LogP3.68
Rot. Bonds2

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

(2S)-1-(3,5-dichloro-2-iodobenzoyl)piperidine-2-carboxylic acid (PubChem CID 66264568) has the molecular formula C13H12Cl2INO3 and a molecular weight of 428.05 g/mol. Its IUPAC name is (2S)-1-(3,5-dichloro-2-iodobenzoyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3,5-dichloro-2-iodobenzoyl)piperidine-2-carboxylic acid
PubChem CID66264568
Molecular FormulaC13H12Cl2INO3
Molecular Weight428.05 g/mol
Exact Mass426.92
IUPAC Name(2S)-1-(3,5-dichloro-2-iodobenzoyl)piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1C(=O)c1cc(Cl)cc(Cl)c1I
InChIInChI=1S/C13H12Cl2INO3/c14-7-5-8(11(16)9(15)6-7)12(18)17-4-2-1-3-10(17)13(19)20/h5-6,10H,1-4H2,(H,19,20)/t10-/m0/s1
InChIKeyGIJXBHKDFYPZLW-JTQLQIEISA-N
XLogP3.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.05
LogP ≤ 53.68
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

methyl 1-(3,5-dichloro-2-iodobenzoyl)pyrrolidine-2-carboxylate
CID 43409924
4-(3,5-dichloro-2-iodobenzoyl)thiomorpholine-3-carboxylic acid
CID 78979467
(3,5-dichloro-2-iodophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028446
(2R)-1-(2-chloro-5-hydroxybenzoyl)piperidine-2-carboxylic acid
CID 106500348
(2R)-1-(5-bromo-2-chlorobenzoyl)piperidine-2-carboxylic acid
CID 79034416
1-(4-chloro-2-hydroxybenzoyl)azepane-2-carboxylic acid
CID 64559155
(2S)-1-(4-bromo-2-chlorobenzoyl)piperidine-2-carboxylic acid
CID 66263977
(2S)-1-(3-chloro-2-methylbenzoyl)piperidine-2-carboxylic acid
CID 107095991
1-(4-bromo-2-chlorobenzoyl)azepane-2-carboxylic acid
CID 64558775
(2S)-1-(2-hydroxy-3,5-diiodobenzoyl)piperidine-2-carboxylic acid
CID 66264253
1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-2-carboxylic acid
CID 43356010
(2S)-1-(4-amino-3,5-dichlorobenzoyl)piperidine-2-carboxylic acid
CID 82833307

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,5-dichloro-2-iodobenzoyl)piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3,5-dichloro-2-iodobenzoyl)piperidine-2-carboxylic acid (CID 66264568) is (2S)-1-(3,5-dichloro-2-iodobenzoyl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3,5-dichloro-2-iodobenzoyl)piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3,5-dichloro-2-iodobenzoyl)piperidine-2-carboxylic acid is O=C(O)[C@@H]1CCCCN1C(=O)c1cc(Cl)cc(Cl)c1I.
What is the InChIKey of (2S)-1-(3,5-dichloro-2-iodobenzoyl)piperidine-2-carboxylic acid?
The InChIKey is GIJXBHKDFYPZLW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H12Cl2INO3/c14-7-5-8(11(16)9(15)6-7)12(18)17-4-2-1-3-10(17)13(19)20/h5-6,10H,1-4H2,(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-1-(3,5-dichloro-2-iodobenzoyl)piperidine-2-carboxylic acid?
(2S)-1-(3,5-dichloro-2-iodobenzoyl)piperidine-2-carboxylic acid has a molecular weight of 428.05 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,5-dichloro-2-iodobenzoyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 66264568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).