1-(3-chloro-4-iodobenzoyl)-2-methylpiperidine-4-carboxylic acid

C14H15ClINO3 — CID 106742259

IUPAC1-(3-chloro-4-iodobenzoyl)-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C14H15ClINO3/c1-8-6-10(14(19)20)4-5-17(8)13(18)9-2-3-12(16)11(15)7-9/h2-3,7-8,10H,4-6H2,1H3,(H,19,20)
InChIKeyBZTOFBBLZYMRHU-UHFFFAOYSA-N
MW407.64 g/mol
LogP3.27
Rot. Bonds2

About 1-(3-chloro-4-iodobenzoyl)-2-methylpiperidine-4-carboxylic acid

1-(3-chloro-4-iodobenzoyl)-2-methylpiperidine-4-carboxylic acid (PubChem CID 106742259) has the molecular formula C14H15ClINO3 and a molecular weight of 407.64 g/mol. Its IUPAC name is 1-(3-chloro-4-iodobenzoyl)-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-iodobenzoyl)-2-methylpiperidine-4-carboxylic acid
PubChem CID106742259
Molecular FormulaC14H15ClINO3
Molecular Weight407.64 g/mol
Exact Mass406.98
IUPAC Name1-(3-chloro-4-iodobenzoyl)-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C14H15ClINO3/c1-8-6-10(14(19)20)4-5-17(8)13(18)9-2-3-12(16)11(15)7-9/h2-3,7-8,10H,4-6H2,1H3,(H,19,20)
InChIKeyBZTOFBBLZYMRHU-UHFFFAOYSA-N
XLogP3.27
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.64
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-4-iodophenyl)-(2-methylpiperidin-1-yl)methanone
CID 103734678
1-(4-chlorobenzoyl)-2-methylpiperidine-4-carboxylic acid
CID 106741708
(3-chloro-4-iodophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 103866778
1-(3-amino-4-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid
CID 107813364
1-(1,3-benzothiazole-6-carbonyl)-2-methylpiperidine-4-carboxylic acid
CID 106741825
2-methyl-1-(pyridine-4-carbonyl)piperidine-4-carboxylic acid
CID 106742262
(3-chloro-4-iodophenyl)-(2,5-dimethylmorpholin-4-yl)methanone
CID 103734967
2-methyl-1-(2,3,5-triiodobenzoyl)piperidine-4-carboxylic acid
CID 106742074
1-(4,5-dichloro-1H-pyrrole-2-carbonyl)-2-methylpiperidine-4-carboxylic acid
CID 106741880
1-(3-chloro-4-iodobenzoyl)-N-methylpiperidine-4-carboxamide
CID 103734766
1-[2-(aminomethyl)pyridine-4-carbonyl]-2-methylpiperidine-4-carboxylic acid
CID 106742890
1-(3-chloro-4-iodobenzoyl)-N'-hydroxypiperidine-2-carboximidamide
CID 103211616

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-iodobenzoyl)-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-iodobenzoyl)-2-methylpiperidine-4-carboxylic acid (CID 106742259) is 1-(3-chloro-4-iodobenzoyl)-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-iodobenzoyl)-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-iodobenzoyl)-2-methylpiperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1C(=O)c1ccc(I)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-iodobenzoyl)-2-methylpiperidine-4-carboxylic acid?
The InChIKey is BZTOFBBLZYMRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClINO3/c1-8-6-10(14(19)20)4-5-17(8)13(18)9-2-3-12(16)11(15)7-9/h2-3,7-8,10H,4-6H2,1H3,(H,19,20).
What are the key properties of 1-(3-chloro-4-iodobenzoyl)-2-methylpiperidine-4-carboxylic acid?
1-(3-chloro-4-iodobenzoyl)-2-methylpiperidine-4-carboxylic acid has a molecular weight of 407.64 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-iodobenzoyl)-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 106742259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).