benzyl N-[1-(2-chloroacetyl)piperidin-3-yl]-N-ethylcarbamate

C17H23ClN2O3 — CID 66566616

IUPACbenzyl N-[1-(2-chloroacetyl)piperidin-3-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OCc1ccccc1)C1CCCN(C(=O)CCl)C1
InChIInChI=1S/C17H23ClN2O3/c1-2-20(15-9-6-10-19(12-15)16(21)11-18)17(22)23-13-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3
InChIKeyKKVIMCATPDQPDU-UHFFFAOYSA-N
MW338.83 g/mol
LogP2.87
Rot. Bonds5

About benzyl N-[1-(2-chloroacetyl)piperidin-3-yl]-N-ethylcarbamate

benzyl N-[1-(2-chloroacetyl)piperidin-3-yl]-N-ethylcarbamate (PubChem CID 66566616) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.83 g/mol. Its IUPAC name is benzyl N-[1-(2-chloroacetyl)piperidin-3-yl]-N-ethylcarbamate.

Molecular Properties

Compound Namebenzyl N-[1-(2-chloroacetyl)piperidin-3-yl]-N-ethylcarbamate
PubChem CID66566616
Molecular FormulaC17H23ClN2O3
Molecular Weight338.83 g/mol
Exact Mass338.14
IUPAC Namebenzyl N-[1-(2-chloroacetyl)piperidin-3-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OCc1ccccc1)C1CCCN(C(=O)CCl)C1
InChIInChI=1S/C17H23ClN2O3/c1-2-20(15-9-6-10-19(12-15)16(21)11-18)17(22)23-13-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3
InChIKeyKKVIMCATPDQPDU-UHFFFAOYSA-N
XLogP2.87
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.83
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(3R)-1-[(2S)-2-aminopropanoyl]piperidin-3-yl]-N-ethylcarbamate
CID 66566756
benzyl N-[1-(2-chloroacetyl)pyrrolidin-3-yl]-N-cyclopropylcarbamate
CID 66566638
benzyl N-[1-(2-aminoacetyl)piperidin-4-yl]-N-ethylcarbamate
CID 66566688
benzyl N-[1-(2-aminoethyl)piperidin-3-yl]-N-ethylcarbamate
CID 66566566
benzyl N-[[(3R)-1-(2-chloroacetyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 96553929
benzyl N-[1-(2-amino-3-methylbutanoyl)pyrrolidin-3-yl]-N-ethylcarbamate
CID 77144103
benzyl N-[[(3R)-1-(2-aminoacetyl)piperidin-3-yl]methyl]-N-cyclopropylcarbamate
CID 96553991
benzyl N-[[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 96553927
benzyl N-[1-(2-chloroacetyl)piperidin-4-yl]-N-propan-2-ylcarbamate
CID 66566633
benzyl N-[(3S)-1-(2-chloroacetyl)piperidin-3-yl]carbamate
CID 66566590
benzyl N-[[1-(2-aminoacetyl)piperidin-3-yl]methyl]-N-ethylcarbamate
CID 66566689
benzyl N-[1-(2-aminopropanoyl)piperidin-3-yl]-N-cyclopropylcarbamate
CID 77144080

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(2-chloroacetyl)piperidin-3-yl]-N-ethylcarbamate?
The IUPAC name of benzyl N-[1-(2-chloroacetyl)piperidin-3-yl]-N-ethylcarbamate (CID 66566616) is benzyl N-[1-(2-chloroacetyl)piperidin-3-yl]-N-ethylcarbamate.
What is the SMILES notation for benzyl N-[1-(2-chloroacetyl)piperidin-3-yl]-N-ethylcarbamate?
The canonical SMILES for benzyl N-[1-(2-chloroacetyl)piperidin-3-yl]-N-ethylcarbamate is CCN(C(=O)OCc1ccccc1)C1CCCN(C(=O)CCl)C1.
What is the InChIKey of benzyl N-[1-(2-chloroacetyl)piperidin-3-yl]-N-ethylcarbamate?
The InChIKey is KKVIMCATPDQPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c1-2-20(15-9-6-10-19(12-15)16(21)11-18)17(22)23-13-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3.
What are the key properties of benzyl N-[1-(2-chloroacetyl)piperidin-3-yl]-N-ethylcarbamate?
benzyl N-[1-(2-chloroacetyl)piperidin-3-yl]-N-ethylcarbamate has a molecular weight of 338.83 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(2-chloroacetyl)piperidin-3-yl]-N-ethylcarbamate is sourced from PubChem (CID 66566616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).