[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-iodobenzoate

C17H22INO3 — CID 7704931

IUPAC[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-iodobenzoate
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)[C@@H](C)OC(=O)c1cccc(I)c1
InChIInChI=1S/C17H22INO3/c1-11-6-4-7-12(2)19(11)16(20)13(3)22-17(21)14-8-5-9-15(18)10-14/h5,8-13H,4,6-7H2,1-3H3/t11-,12-,13-/m1/s1
InChIKeyXCCAPQHKBGLDHU-JHJVBQTASA-N
MW415.27 g/mol
LogP3.63
Rot. Bonds3

About [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-iodobenzoate

[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-iodobenzoate (PubChem CID 7704931) has the molecular formula C17H22INO3 and a molecular weight of 415.27 g/mol. Its IUPAC name is [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-iodobenzoate.

Molecular Properties

Compound Name[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-iodobenzoate
PubChem CID7704931
Molecular FormulaC17H22INO3
Molecular Weight415.27 g/mol
Exact Mass415.06
IUPAC Name[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-iodobenzoate
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)[C@@H](C)OC(=O)c1cccc(I)c1
InChIInChI=1S/C17H22INO3/c1-11-6-4-7-12(2)19(11)16(20)13(3)22-17(21)14-8-5-9-15(18)10-14/h5,8-13H,4,6-7H2,1-3H3/t11-,12-,13-/m1/s1
InChIKeyXCCAPQHKBGLDHU-JHJVBQTASA-N
XLogP3.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.27
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-iodobenzoate with MolForge

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Related Compounds

[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-phenoxybenzoate
CID 7700840
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7284251
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 7448825
[(2R,6S)-2,6-dimethylpiperidin-1-yl]-(3-iodophenyl)methanone
CID 103715014
[(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7416204
[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7504419
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 11903429
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7284220
[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7284218
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-iodobenzoate
CID 18090831
[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 7448357
[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 7257307

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-iodobenzoate?
The IUPAC name of [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-iodobenzoate (CID 7704931) is [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-iodobenzoate.
What is the SMILES notation for [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-iodobenzoate?
The canonical SMILES for [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-iodobenzoate is C[C@@H]1CCC[C@@H](C)N1C(=O)[C@@H](C)OC(=O)c1cccc(I)c1.
What is the InChIKey of [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-iodobenzoate?
The InChIKey is XCCAPQHKBGLDHU-JHJVBQTASA-N. The full InChI is InChI=1S/C17H22INO3/c1-11-6-4-7-12(2)19(11)16(20)13(3)22-17(21)14-8-5-9-15(18)10-14/h5,8-13H,4,6-7H2,1-3H3/t11-,12-,13-/m1/s1.
What are the key properties of [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-iodobenzoate?
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-iodobenzoate has a molecular weight of 415.27 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-iodobenzoate is sourced from PubChem (CID 7704931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).