2-iodopropan-2-yl 3-acetylpiperidine-1-carboxylate

C11H18INO3 — CID 166834765

IUPAC2-iodopropan-2-yl 3-acetylpiperidine-1-carboxylate
SMILESCC(=O)C1CCCN(C(=O)OC(C)(C)I)C1
InChIInChI=1S/C11H18INO3/c1-8(14)9-5-4-6-13(7-9)10(15)16-11(2,3)12/h9H,4-7H2,1-3H3
InChIKeyWKPDSUSUPOGMNE-UHFFFAOYSA-N
MW339.17 g/mol
LogP2.60
Rot. Bonds2

About 2-iodopropan-2-yl 3-acetylpiperidine-1-carboxylate

2-iodopropan-2-yl 3-acetylpiperidine-1-carboxylate (PubChem CID 166834765) has the molecular formula C11H18INO3 and a molecular weight of 339.17 g/mol. Its IUPAC name is 2-iodopropan-2-yl 3-acetylpiperidine-1-carboxylate.

Molecular Properties

Compound Name2-iodopropan-2-yl 3-acetylpiperidine-1-carboxylate
PubChem CID166834765
Molecular FormulaC11H18INO3
Molecular Weight339.17 g/mol
Exact Mass339.03
IUPAC Name2-iodopropan-2-yl 3-acetylpiperidine-1-carboxylate
SMILESCC(=O)C1CCCN(C(=O)OC(C)(C)I)C1
InChIInChI=1S/C11H18INO3/c1-8(14)9-5-4-6-13(7-9)10(15)16-11(2,3)12/h9H,4-7H2,1-3H3
InChIKeyWKPDSUSUPOGMNE-UHFFFAOYSA-N
XLogP2.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.17
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-acetylpiperidine-1-carboxylate
CID 59841149
tert-butyl (3S)-3-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 95566430
tert-butyl (3R)-3-oxaldehydoylpiperidine-1-carboxylate
CID 171085627
tert-butyl 3-iodoazocane-1-carboxylate
CID 170622521
potassium methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]azanide
CID 142544940
[amino-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylidene]azanium chloride
CID 86767264
tert-butyl 3-(2-aminoacetyl)piperidine-1-carboxylate
CID 82386816
tert-butyl (3S)-3-(2,2-dicyano-1-methoxyethenyl)piperidine-1-carboxylate
CID 93481128
tert-butyl (3S)-3-(2-cyanoacetyl)piperidine-1-carboxylate
CID 1448007
tert-butyl 3-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;ethane
CID 142129006
2-cyclohexylpropan-2-yl piperidine-1-carboxylate
CID 59148790
tert-butyl (3S)-3-[[(1R,2R)-2-methylcyclohexyl]carbamoyl]piperidine-1-carboxylate
CID 124750324

Frequently Asked Questions

What is the IUPAC name of 2-iodopropan-2-yl 3-acetylpiperidine-1-carboxylate?
The IUPAC name of 2-iodopropan-2-yl 3-acetylpiperidine-1-carboxylate (CID 166834765) is 2-iodopropan-2-yl 3-acetylpiperidine-1-carboxylate.
What is the SMILES notation for 2-iodopropan-2-yl 3-acetylpiperidine-1-carboxylate?
The canonical SMILES for 2-iodopropan-2-yl 3-acetylpiperidine-1-carboxylate is CC(=O)C1CCCN(C(=O)OC(C)(C)I)C1.
What is the InChIKey of 2-iodopropan-2-yl 3-acetylpiperidine-1-carboxylate?
The InChIKey is WKPDSUSUPOGMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18INO3/c1-8(14)9-5-4-6-13(7-9)10(15)16-11(2,3)12/h9H,4-7H2,1-3H3.
What are the key properties of 2-iodopropan-2-yl 3-acetylpiperidine-1-carboxylate?
2-iodopropan-2-yl 3-acetylpiperidine-1-carboxylate has a molecular weight of 339.17 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodopropan-2-yl 3-acetylpiperidine-1-carboxylate is sourced from PubChem (CID 166834765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).