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

C16H21ClN2O3 — CID 3416715

IUPACbenzyl 4-(2-chloroethylcarbamoyl)piperidine-1-carboxylate
SMILESO=C(NCCCl)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C16H21ClN2O3/c17-8-9-18-15(20)14-6-10-19(11-7-14)16(21)22-12-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,18,20)
InChIKeyHQQPQZMBKATFEK-UHFFFAOYSA-N
MW324.81 g/mol
LogP2.39
Rot. Bonds5

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

benzyl 4-(2-chloroethylcarbamoyl)piperidine-1-carboxylate (PubChem CID 3416715) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is benzyl 4-(2-chloroethylcarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2-chloroethylcarbamoyl)piperidine-1-carboxylate
PubChem CID3416715
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Namebenzyl 4-(2-chloroethylcarbamoyl)piperidine-1-carboxylate
SMILESO=C(NCCCl)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C16H21ClN2O3/c17-8-9-18-15(20)14-6-10-19(11-7-14)16(21)22-12-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,18,20)
InChIKeyHQQPQZMBKATFEK-UHFFFAOYSA-N
XLogP2.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-[2-[ethyl(methyl)amino]ethylcarbamoyl]piperidine-1-carboxylate
CID 60592903
benzyl 4-[(2-methoxy-2-oxoethyl)carbamoyl]piperidine-1-carboxylate
CID 3776046
benzyl 4-(formamidocarbamoyl)piperidine-1-carboxylate
CID 171405341
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-[[(1S)-1-cyclopropylethyl]carbamoyl]piperidine-1-carboxylate
CID 94177956
benzyl 4-[(4-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 75365789
benzyl (3S)-3-carbonochloridoylpyrrolidine-1-carboxylate
CID 125117165
benzyl 4-[[(2S)-2-amino-3-phenylpropanoyl]oxycarbamoyl]piperidine-1-carboxylate
CID 54293771
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 69063371

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-chloroethylcarbamoyl)piperidine-1-carboxylate?
The IUPAC name of benzyl 4-(2-chloroethylcarbamoyl)piperidine-1-carboxylate (CID 3416715) is benzyl 4-(2-chloroethylcarbamoyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(2-chloroethylcarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(2-chloroethylcarbamoyl)piperidine-1-carboxylate is O=C(NCCCl)C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-(2-chloroethylcarbamoyl)piperidine-1-carboxylate?
The InChIKey is HQQPQZMBKATFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c17-8-9-18-15(20)14-6-10-19(11-7-14)16(21)22-12-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,18,20).
What are the key properties of benzyl 4-(2-chloroethylcarbamoyl)piperidine-1-carboxylate?
benzyl 4-(2-chloroethylcarbamoyl)piperidine-1-carboxylate has a molecular weight of 324.81 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-chloroethylcarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 3416715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).