benzyl 2-(2-iodoethyl)piperidine-1-carboxylate

C15H20INO2 — CID 138375665

IUPACbenzyl 2-(2-iodoethyl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCCC1CCI
InChIInChI=1S/C15H20INO2/c16-10-9-14-8-4-5-11-17(14)15(18)19-12-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2
InChIKeyVBYRXTJONOCIIZ-UHFFFAOYSA-N
MW373.23 g/mol
LogP4.00
Rot. Bonds4

About benzyl 2-(2-iodoethyl)piperidine-1-carboxylate

benzyl 2-(2-iodoethyl)piperidine-1-carboxylate (PubChem CID 138375665) has the molecular formula C15H20INO2 and a molecular weight of 373.23 g/mol. Its IUPAC name is benzyl 2-(2-iodoethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(2-iodoethyl)piperidine-1-carboxylate
PubChem CID138375665
Molecular FormulaC15H20INO2
Molecular Weight373.23 g/mol
Exact Mass373.05
IUPAC Namebenzyl 2-(2-iodoethyl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCCC1CCI
InChIInChI=1S/C15H20INO2/c16-10-9-14-8-4-5-11-17(14)15(18)19-12-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2
InChIKeyVBYRXTJONOCIIZ-UHFFFAOYSA-N
XLogP4.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 54.00
H-Bond Donors ≤ 50
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

benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate
CID 171314813
benzyl (2S)-2-[3-(cyclopropylamino)propyl]piperidine-1-carboxylate
CID 97169075
benzyl (2R)-2-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate
CID 10956739
benzyl 2-(acetyloxymethyl)piperidine-1-carboxylate
CID 23212404
benzyl (2S)-2-(2-piperidin-1-ium-4-yloxyethyl)piperidine-1-carboxylate chloride
CID 11058072
2-[(1-phenylmethoxycarbonylpiperidin-2-yl)methylsulfanyl]acetic acid
CID 66564501
benzyl 2-(2-hydroxyethoxymethyl)piperidine-1-carboxylate
CID 66563825
benzyl (2S)-2-[[(2-aminoacetyl)amino]methyl]piperidine-1-carboxylate
CID 96552602
benzyl 2-[(4-methylphenyl)methyl]piperidine-1-carboxylate
CID 101478635
sodium (1-phenylmethoxycarbonylpiperidin-2-yl)methanesulfinate
CID 165454151
benzyl (2S)-2-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 86319274
benzyl 2-(3-hydroxypentyl)pyrrolidine-1-carboxylate
CID 10493800

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-iodoethyl)piperidine-1-carboxylate?
The IUPAC name of benzyl 2-(2-iodoethyl)piperidine-1-carboxylate (CID 138375665) is benzyl 2-(2-iodoethyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(2-iodoethyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 2-(2-iodoethyl)piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCCCC1CCI.
What is the InChIKey of benzyl 2-(2-iodoethyl)piperidine-1-carboxylate?
The InChIKey is VBYRXTJONOCIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20INO2/c16-10-9-14-8-4-5-11-17(14)15(18)19-12-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2.
What are the key properties of benzyl 2-(2-iodoethyl)piperidine-1-carboxylate?
benzyl 2-(2-iodoethyl)piperidine-1-carboxylate has a molecular weight of 373.23 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-iodoethyl)piperidine-1-carboxylate is sourced from PubChem (CID 138375665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).