(3-phenylpiperidin-3-yl) 2-iodo-2-methylpropanoate

C15H20INO2 — CID 162508404

IUPAC(3-phenylpiperidin-3-yl) 2-iodo-2-methylpropanoate
SMILESCC(C)(I)C(=O)OC1(c2ccccc2)CCCNC1
InChIInChI=1S/C15H20INO2/c1-14(2,16)13(18)19-15(9-6-10-17-11-15)12-7-4-3-5-8-12/h3-5,7-8,17H,6,9-11H2,1-2H3
InChIKeyXZBRPWXTJVNCEM-UHFFFAOYSA-N
MW373.23 g/mol
LogP3.02
Rot. Bonds3

About (3-phenylpiperidin-3-yl) 2-iodo-2-methylpropanoate

(3-phenylpiperidin-3-yl) 2-iodo-2-methylpropanoate (PubChem CID 162508404) has the molecular formula C15H20INO2 and a molecular weight of 373.23 g/mol. Its IUPAC name is (3-phenylpiperidin-3-yl) 2-iodo-2-methylpropanoate.

Molecular Properties

Compound Name(3-phenylpiperidin-3-yl) 2-iodo-2-methylpropanoate
PubChem CID162508404
Molecular FormulaC15H20INO2
Molecular Weight373.23 g/mol
Exact Mass373.05
IUPAC Name(3-phenylpiperidin-3-yl) 2-iodo-2-methylpropanoate
SMILESCC(C)(I)C(=O)OC1(c2ccccc2)CCCNC1
InChIInChI=1S/C15H20INO2/c1-14(2,16)13(18)19-15(9-6-10-17-11-15)12-7-4-3-5-8-12/h3-5,7-8,17H,6,9-11H2,1-2H3
InChIKeyXZBRPWXTJVNCEM-UHFFFAOYSA-N
XLogP3.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 53.02
H-Bond Donors ≤ 51
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

(3-phenylpiperidin-3-yl) 3-sulfanylpropanoate
CID 168758087
[3-(4-methoxyphenyl)azepan-3-yl] 2,2-dimethylpropanoate
CID 174818718
(4-phenylpiperidin-4-yl) 2-bromo-2-methylpropanoate
CID 167316143
[4-(3-fluorophenyl)piperidin-4-yl] 2-iodo-2-methylpropanoate
CID 162509335
(4-phenylpiperidin-4-yl) 4-(2-iodo-2-methylpropanoyl)oxybenzoate
CID 162508509
[3-(4-chlorophenyl)pyrrolidin-3-yl] 2,2-dimethylpropanoate
CID 174662539
2-(3-phenylpyrrolidin-3-yl)oxyacetic acid
CID 69238131
4-methyl-4-phenylazepane
CID 89410025
3-methyl-3-phenylpyrrolidine
CID 21098616
methyl 3-(3-phenylpiperidin-3-yl)propanoate
CID 12701342
4-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) butanedioate
CID 167316030
1-(1-phenylcyclopentyl)oxycarbonylcyclopentane-1-carboxylic acid
CID 170443105

Frequently Asked Questions

What is the IUPAC name of (3-phenylpiperidin-3-yl) 2-iodo-2-methylpropanoate?
The IUPAC name of (3-phenylpiperidin-3-yl) 2-iodo-2-methylpropanoate (CID 162508404) is (3-phenylpiperidin-3-yl) 2-iodo-2-methylpropanoate.
What is the SMILES notation for (3-phenylpiperidin-3-yl) 2-iodo-2-methylpropanoate?
The canonical SMILES for (3-phenylpiperidin-3-yl) 2-iodo-2-methylpropanoate is CC(C)(I)C(=O)OC1(c2ccccc2)CCCNC1.
What is the InChIKey of (3-phenylpiperidin-3-yl) 2-iodo-2-methylpropanoate?
The InChIKey is XZBRPWXTJVNCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20INO2/c1-14(2,16)13(18)19-15(9-6-10-17-11-15)12-7-4-3-5-8-12/h3-5,7-8,17H,6,9-11H2,1-2H3.
What are the key properties of (3-phenylpiperidin-3-yl) 2-iodo-2-methylpropanoate?
(3-phenylpiperidin-3-yl) 2-iodo-2-methylpropanoate has a molecular weight of 373.23 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenylpiperidin-3-yl) 2-iodo-2-methylpropanoate is sourced from PubChem (CID 162508404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).