[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-hydroxy-5-iodobenzoate

C16H20INO4 — CID 23824756

IUPAC[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-hydroxy-5-iodobenzoate
SMILESCC1CC(C)CN(C(=O)COC(=O)c2cc(I)ccc2O)C1
InChIInChI=1S/C16H20INO4/c1-10-5-11(2)8-18(7-10)15(20)9-22-16(21)13-6-12(17)3-4-14(13)19/h3-4,6,10-11,19H,5,7-9H2,1-2H3
InChIKeyDYYMLNYUHQORDV-UHFFFAOYSA-N
MW417.24 g/mol
LogP2.66
Rot. Bonds3

About [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-hydroxy-5-iodobenzoate

[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-hydroxy-5-iodobenzoate (PubChem CID 23824756) has the molecular formula C16H20INO4 and a molecular weight of 417.24 g/mol. Its IUPAC name is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-hydroxy-5-iodobenzoate.

Molecular Properties

Compound Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-hydroxy-5-iodobenzoate
PubChem CID23824756
Molecular FormulaC16H20INO4
Molecular Weight417.24 g/mol
Exact Mass417.04
IUPAC Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-hydroxy-5-iodobenzoate
SMILESCC1CC(C)CN(C(=O)COC(=O)c2cc(I)ccc2O)C1
InChIInChI=1S/C16H20INO4/c1-10-5-11(2)8-18(7-10)15(20)9-22-16(21)13-6-12(17)3-4-14(13)19/h3-4,6,10-11,19H,5,7-9H2,1-2H3
InChIKeyDYYMLNYUHQORDV-UHFFFAOYSA-N
XLogP2.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.24
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 7366007
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228651
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2434179
[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2434178
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149290
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 2429703
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-benzoylbenzoate
CID 7470676
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-aminobenzoate
CID 7781195
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 2601978
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 2601982
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2522249
[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502975

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-hydroxy-5-iodobenzoate?
The IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-hydroxy-5-iodobenzoate (CID 23824756) is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-hydroxy-5-iodobenzoate.
What is the SMILES notation for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-hydroxy-5-iodobenzoate?
The canonical SMILES for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-hydroxy-5-iodobenzoate is CC1CC(C)CN(C(=O)COC(=O)c2cc(I)ccc2O)C1.
What is the InChIKey of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-hydroxy-5-iodobenzoate?
The InChIKey is DYYMLNYUHQORDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20INO4/c1-10-5-11(2)8-18(7-10)15(20)9-22-16(21)13-6-12(17)3-4-14(13)19/h3-4,6,10-11,19H,5,7-9H2,1-2H3.
What are the key properties of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-hydroxy-5-iodobenzoate?
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-hydroxy-5-iodobenzoate has a molecular weight of 417.24 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-hydroxy-5-iodobenzoate is sourced from PubChem (CID 23824756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).