methyl 1-[3-(2-iodophenoxy)propyl]piperidine-2-carboxylate

C16H22INO3 — CID 170456399

IUPACmethyl 1-[3-(2-iodophenoxy)propyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1CCCOc1ccccc1I
InChIInChI=1S/C16H22INO3/c1-20-16(19)14-8-4-5-10-18(14)11-6-12-21-15-9-3-2-7-13(15)17/h2-3,7,9,14H,4-6,8,10-12H2,1H3
InChIKeyXDEZPPZIQOCWTB-UHFFFAOYSA-N
MW403.26 g/mol
LogP3.09
Rot. Bonds6

About methyl 1-[3-(2-iodophenoxy)propyl]piperidine-2-carboxylate

methyl 1-[3-(2-iodophenoxy)propyl]piperidine-2-carboxylate (PubChem CID 170456399) has the molecular formula C16H22INO3 and a molecular weight of 403.26 g/mol. Its IUPAC name is methyl 1-[3-(2-iodophenoxy)propyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(2-iodophenoxy)propyl]piperidine-2-carboxylate
PubChem CID170456399
Molecular FormulaC16H22INO3
Molecular Weight403.26 g/mol
Exact Mass403.06
IUPAC Namemethyl 1-[3-(2-iodophenoxy)propyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1CCCOc1ccccc1I
InChIInChI=1S/C16H22INO3/c1-20-16(19)14-8-4-5-10-18(14)11-6-12-21-15-9-3-2-7-13(15)17/h2-3,7,9,14H,4-6,8,10-12H2,1H3
InChIKeyXDEZPPZIQOCWTB-UHFFFAOYSA-N
XLogP3.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.26
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(4-phenylbutyl)piperidine-2-carboxylate
CID 114334490
1-[3-(2-methoxyphenoxy)propyl]piperidine-2-carboxylic acid
CID 82224104
1-[3-(2-chlorophenoxy)propyl]piperidine-2-carboxylic acid
CID 82224108
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
methyl 1-[2-(4-methylphenoxy)ethyl]piperidine-2-carboxylate
CID 115279155
methyl (2S)-1-[3-(4-cyanophenoxy)propyl]pyrrolidine-2-carboxylate
CID 97213800
methyl (2R)-1-(3-methylsulfanylpropyl)piperidine-2-carboxylate
CID 103737090
methyl 1-(5-aminopentyl)piperidine-2-carboxylate
CID 115533674
methyl (2R)-1-(3-chloropropyl)pyrrolidine-2-carboxylate
CID 54569237
methyl (2R)-1-[3-(3-cyanophenoxy)propyl]pyrrolidine-2-carboxylate
CID 97062500
methyl (2R)-1-(2-fluoroethyl)piperidine-2-carboxylate
CID 80602594
methyl (2R)-1-[4-(methylamino)-4-oxobutyl]piperidine-2-carboxylate
CID 115537915

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(2-iodophenoxy)propyl]piperidine-2-carboxylate?
The IUPAC name of methyl 1-[3-(2-iodophenoxy)propyl]piperidine-2-carboxylate (CID 170456399) is methyl 1-[3-(2-iodophenoxy)propyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-[3-(2-iodophenoxy)propyl]piperidine-2-carboxylate?
The canonical SMILES for methyl 1-[3-(2-iodophenoxy)propyl]piperidine-2-carboxylate is COC(=O)C1CCCCN1CCCOc1ccccc1I.
What is the InChIKey of methyl 1-[3-(2-iodophenoxy)propyl]piperidine-2-carboxylate?
The InChIKey is XDEZPPZIQOCWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22INO3/c1-20-16(19)14-8-4-5-10-18(14)11-6-12-21-15-9-3-2-7-13(15)17/h2-3,7,9,14H,4-6,8,10-12H2,1H3.
What are the key properties of methyl 1-[3-(2-iodophenoxy)propyl]piperidine-2-carboxylate?
methyl 1-[3-(2-iodophenoxy)propyl]piperidine-2-carboxylate has a molecular weight of 403.26 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(2-iodophenoxy)propyl]piperidine-2-carboxylate is sourced from PubChem (CID 170456399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).