[1-(1-methylpiperidin-1-ium-4-yl)cyclopentyl] 2-iodopropanoate

C14H25INO2+ — CID 162508618

IUPAC[1-(1-methylpiperidin-1-ium-4-yl)cyclopentyl] 2-iodopropanoate
SMILESCC(I)C(=O)OC1(C2CC[NH+](C)CC2)CCCC1
InChIInChI=1S/C14H24INO2/c1-11(15)13(17)18-14(7-3-4-8-14)12-5-9-16(2)10-6-12/h11-12H,3-10H2,1-2H3/p+1
InChIKeyGJPQOCCJLFKYEC-UHFFFAOYSA-O
MW366.26 g/mol
LogP1.59
Rot. Bonds3

About [1-(1-methylpiperidin-1-ium-4-yl)cyclopentyl] 2-iodopropanoate

[1-(1-methylpiperidin-1-ium-4-yl)cyclopentyl] 2-iodopropanoate (PubChem CID 162508618) has the molecular formula C14H25INO2+ and a molecular weight of 366.26 g/mol. Its IUPAC name is [1-(1-methylpiperidin-1-ium-4-yl)cyclopentyl] 2-iodopropanoate.

Molecular Properties

Compound Name[1-(1-methylpiperidin-1-ium-4-yl)cyclopentyl] 2-iodopropanoate
PubChem CID162508618
Molecular FormulaC14H25INO2+
Molecular Weight366.26 g/mol
Exact Mass366.09
IUPAC Name[1-(1-methylpiperidin-1-ium-4-yl)cyclopentyl] 2-iodopropanoate
SMILESCC(I)C(=O)OC1(C2CC[NH+](C)CC2)CCCC1
InChIInChI=1S/C14H24INO2/c1-11(15)13(17)18-14(7-3-4-8-14)12-5-9-16(2)10-6-12/h11-12H,3-10H2,1-2H3/p+1
InChIKeyGJPQOCCJLFKYEC-UHFFFAOYSA-O
XLogP1.59
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1-cyclobutylcyclopentyl) acetate
CID 177097462
(1-cyclohexylcyclopentyl) acetate
CID 12039389
(1-cyclohexylcyclohexyl) (2R)-2-fluoropentanoate
CID 158761805
3-(1-cyclohexylcyclohexyl)oxycarbonylpentanoic acid
CID 121273660
3-[1-(2,3-dihydro-1H-inden-2-yl)cyclopentyl]oxy-2-methyl-3-oxopropanoic acid
CID 170442867
2-tricyclo[7.7.5.32,8]tetracosanyl N-[2-(dimethylamino)ethyl]carbamate
CID 139468482
CID 173019638
CID 173019638
(1-cyclohexylcyclopropyl) acetate
CID 91131251
(1,4-dimethylpiperidin-1-ium-4-yl) 2-sulfanylpropanoate
CID 168758117
(1-cyclohexylcyclohexyl) 3-(diethylamino)propanoate;hydrochloride
CID 6218
1-(1-cyclopentylcyclohexyl)oxycarbonylcyclopentane-1-carboxylic acid
CID 170443098
(E)-4-oxo-4-[1-(4-pentan-2-ylcyclohexyl)cyclopentyl]oxybut-2-enoic acid
CID 172565499

Frequently Asked Questions

What is the IUPAC name of [1-(1-methylpiperidin-1-ium-4-yl)cyclopentyl] 2-iodopropanoate?
The IUPAC name of [1-(1-methylpiperidin-1-ium-4-yl)cyclopentyl] 2-iodopropanoate (CID 162508618) is [1-(1-methylpiperidin-1-ium-4-yl)cyclopentyl] 2-iodopropanoate.
What is the SMILES notation for [1-(1-methylpiperidin-1-ium-4-yl)cyclopentyl] 2-iodopropanoate?
The canonical SMILES for [1-(1-methylpiperidin-1-ium-4-yl)cyclopentyl] 2-iodopropanoate is CC(I)C(=O)OC1(C2CC[NH+](C)CC2)CCCC1.
What is the InChIKey of [1-(1-methylpiperidin-1-ium-4-yl)cyclopentyl] 2-iodopropanoate?
The InChIKey is GJPQOCCJLFKYEC-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H24INO2/c1-11(15)13(17)18-14(7-3-4-8-14)12-5-9-16(2)10-6-12/h11-12H,3-10H2,1-2H3/p+1.
What are the key properties of [1-(1-methylpiperidin-1-ium-4-yl)cyclopentyl] 2-iodopropanoate?
[1-(1-methylpiperidin-1-ium-4-yl)cyclopentyl] 2-iodopropanoate has a molecular weight of 366.26 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-methylpiperidin-1-ium-4-yl)cyclopentyl] 2-iodopropanoate is sourced from PubChem (CID 162508618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).