benzyl 4-(2-chloroethyl)piperidine-1-carboxylate

C15H20ClNO2 — CID 71646574

IUPACbenzyl 4-(2-chloroethyl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(CCCl)CC1
InChIInChI=1S/C15H20ClNO2/c16-9-6-13-7-10-17(11-8-13)15(18)19-12-14-4-2-1-3-5-14/h1-5,13H,6-12H2
InChIKeyIMSGEEGSMIXADG-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.66
Rot. Bonds4

About benzyl 4-(2-chloroethyl)piperidine-1-carboxylate

benzyl 4-(2-chloroethyl)piperidine-1-carboxylate (PubChem CID 71646574) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is benzyl 4-(2-chloroethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2-chloroethyl)piperidine-1-carboxylate
PubChem CID71646574
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Namebenzyl 4-(2-chloroethyl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(CCCl)CC1
InChIInChI=1S/C15H20ClNO2/c16-9-6-13-7-10-17(11-8-13)15(18)19-12-14-4-2-1-3-5-14/h1-5,13H,6-12H2
InChIKeyIMSGEEGSMIXADG-UHFFFAOYSA-N
XLogP3.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3S)-3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71646510
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl 4-(3-hydrazinyl-3-oxopropyl)piperidine-1-carboxylate
CID 11335745
benzyl 4-(3-oxo-3-phenylpropyl)piperidine-1-carboxylate
CID 18187454
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(5-bromopentyl)piperidine-1-carboxylate
CID 58306239
benzyl 4-[2-(2-cyclohexylethyldisulfanyl)ethyl]piperidine-1-carboxylate
CID 167631664
benzyl 4-(3-aminosulfanyl-3-oxopropyl)piperidine-1-carboxylate
CID 18969275
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
benzyl 4-(2-benzylsulfonylethyl)piperidine-1-carboxylate
CID 171485073
benzyl 4-(2-acetylsulfanylethyl)piperidine-1-carboxylate
CID 146241929
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 131636835

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-chloroethyl)piperidine-1-carboxylate?
The IUPAC name of benzyl 4-(2-chloroethyl)piperidine-1-carboxylate (CID 71646574) is benzyl 4-(2-chloroethyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(2-chloroethyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(2-chloroethyl)piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(CCCl)CC1.
What is the InChIKey of benzyl 4-(2-chloroethyl)piperidine-1-carboxylate?
The InChIKey is IMSGEEGSMIXADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c16-9-6-13-7-10-17(11-8-13)15(18)19-12-14-4-2-1-3-5-14/h1-5,13H,6-12H2.
What are the key properties of benzyl 4-(2-chloroethyl)piperidine-1-carboxylate?
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate has a molecular weight of 281.78 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-chloroethyl)piperidine-1-carboxylate is sourced from PubChem (CID 71646574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).