benzyl 2-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate

C17H23ClN2O3 — CID 66564724

IUPACbenzyl 2-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCCCN1C(=O)OCc1ccccc1)C(=O)CCl
InChIInChI=1S/C17H23ClN2O3/c1-19(16(21)11-18)12-15-9-5-6-10-20(15)17(22)23-13-14-7-3-2-4-8-14/h2-4,7-8,15H,5-6,9-13H2,1H3
InChIKeyJWCFVNKIKZBAKK-UHFFFAOYSA-N
MW338.83 g/mol
LogP2.87
Rot. Bonds5

About benzyl 2-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate

benzyl 2-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate (PubChem CID 66564724) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.83 g/mol. Its IUPAC name is benzyl 2-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate
PubChem CID66564724
Molecular FormulaC17H23ClN2O3
Molecular Weight338.83 g/mol
Exact Mass338.14
IUPAC Namebenzyl 2-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCCCN1C(=O)OCc1ccccc1)C(=O)CCl
InChIInChI=1S/C17H23ClN2O3/c1-19(16(21)11-18)12-15-9-5-6-10-20(15)17(22)23-13-14-7-3-2-4-8-14/h2-4,7-8,15H,5-6,9-13H2,1H3
InChIKeyJWCFVNKIKZBAKK-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 (2S)-2-[[(2-chloroacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66564718
benzyl 2-[[(2-aminoacetyl)-methylamino]methyl]piperidine-1-carboxylate
CID 66564799
benzyl (2S)-2-[[(2-aminoacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66564793
benzyl 2-[[(2-chloroacetyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 66564747
benzyl N-[[(2S)-1-(2-chloroacetyl)piperidin-2-yl]methyl]-N-methylcarbamate
CID 96553932
benzyl (2R)-2-[[[(2S)-2-amino-3-methylbutanoyl]-methylamino]methyl]piperidine-1-carboxylate
CID 96552735
benzyl (2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66564868
2-[ethyl-[[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]methyl]amino]acetic acid
CID 96552254
benzyl 2-[[2-hydroxyethyl(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 66564283
benzyl 3-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate
CID 66564725
benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate
CID 171314813
benzyl 2-[[2-aminoethyl(ethyl)amino]methyl]piperidine-1-carboxylate
CID 66564351

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 2-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate (CID 66564724) is benzyl 2-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 2-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate is CN(CC1CCCCN1C(=O)OCc1ccccc1)C(=O)CCl.
What is the InChIKey of benzyl 2-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is JWCFVNKIKZBAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c1-19(16(21)11-18)12-15-9-5-6-10-20(15)17(22)23-13-14-7-3-2-4-8-14/h2-4,7-8,15H,5-6,9-13H2,1H3.
What are the key properties of benzyl 2-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate?
benzyl 2-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate 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 2-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 66564724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).