methyl 3-iodo-4-piperidin-3-ylbenzoate

C13H16INO2 — CID 44828968

IUPACmethyl 3-iodo-4-piperidin-3-ylbenzoate
SMILESCOC(=O)c1ccc(C2CCCNC2)c(I)c1
InChIInChI=1S/C13H16INO2/c1-17-13(16)9-4-5-11(12(14)7-9)10-3-2-6-15-8-10/h4-5,7,10,15H,2-3,6,8H2,1H3
InChIKeyLYENAGSBIGZHOX-UHFFFAOYSA-N
MW345.18 g/mol
LogP2.54
Rot. Bonds2

About methyl 3-iodo-4-piperidin-3-ylbenzoate

methyl 3-iodo-4-piperidin-3-ylbenzoate (PubChem CID 44828968) has the molecular formula C13H16INO2 and a molecular weight of 345.18 g/mol. Its IUPAC name is methyl 3-iodo-4-piperidin-3-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-iodo-4-piperidin-3-ylbenzoate
PubChem CID44828968
Molecular FormulaC13H16INO2
Molecular Weight345.18 g/mol
Exact Mass345.02
IUPAC Namemethyl 3-iodo-4-piperidin-3-ylbenzoate
SMILESCOC(=O)c1ccc(C2CCCNC2)c(I)c1
InChIInChI=1S/C13H16INO2/c1-17-13(16)9-4-5-11(12(14)7-9)10-3-2-6-15-8-10/h4-5,7,10,15H,2-3,6,8H2,1H3
InChIKeyLYENAGSBIGZHOX-UHFFFAOYSA-N
XLogP2.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(3R)-piperidin-3-yl]benzoate;hydrochloride
CID 45074282
methyl 2-piperidin-3-ylimidazo[1,2-a]pyridine-7-carboxylate
CID 117134090
methyl 2-(piperidin-3-ylamino)pyridine-4-carboxylate
CID 83841971
methyl 4-cyclohexyl-3-methylbenzoate
CID 126540400
methyl 4-piperidin-3-yloxybenzoate
CID 53410618
methyl 4-(2-piperidin-3-ylethyl)benzoate
CID 126844861
methyl 4-(piperidin-3-ylmethyl)benzoate
CID 45074031
methyl 4-[(3R)-pyrrolidine-3-carbonyl]benzoate
CID 99934590
methyl 4-chloro-3-[[(3R)-piperidine-3-carbonyl]amino]benzoate
CID 28807387
methyl 4-methoxy-3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 126451002
methyl 3-iodo-4-(2-iodo-4-methoxycarbonylphenyl)benzoate
CID 11375867
1-(4-piperidin-3-ylphenyl)ethanone
CID 83404173

Frequently Asked Questions

What is the IUPAC name of methyl 3-iodo-4-piperidin-3-ylbenzoate?
The IUPAC name of methyl 3-iodo-4-piperidin-3-ylbenzoate (CID 44828968) is methyl 3-iodo-4-piperidin-3-ylbenzoate.
What is the SMILES notation for methyl 3-iodo-4-piperidin-3-ylbenzoate?
The canonical SMILES for methyl 3-iodo-4-piperidin-3-ylbenzoate is COC(=O)c1ccc(C2CCCNC2)c(I)c1.
What is the InChIKey of methyl 3-iodo-4-piperidin-3-ylbenzoate?
The InChIKey is LYENAGSBIGZHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO2/c1-17-13(16)9-4-5-11(12(14)7-9)10-3-2-6-15-8-10/h4-5,7,10,15H,2-3,6,8H2,1H3.
What are the key properties of methyl 3-iodo-4-piperidin-3-ylbenzoate?
methyl 3-iodo-4-piperidin-3-ylbenzoate has a molecular weight of 345.18 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-iodo-4-piperidin-3-ylbenzoate is sourced from PubChem (CID 44828968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).