benzyl 3-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate

C17H23ClN2O3 — CID 66564725

IUPACbenzyl 3-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCCN(C(=O)OCc2ccccc2)C1)C(=O)CCl
InChIInChI=1S/C17H23ClN2O3/c1-19(16(21)10-18)11-15-8-5-9-20(12-15)17(22)23-13-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3
InChIKeyYAOHDXNNKFCZNZ-UHFFFAOYSA-N
MW338.83 g/mol
LogP2.73
Rot. Bonds5

About benzyl 3-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate

benzyl 3-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate (PubChem CID 66564725) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.83 g/mol. Its IUPAC name is benzyl 3-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate
PubChem CID66564725
Molecular FormulaC17H23ClN2O3
Molecular Weight338.83 g/mol
Exact Mass338.14
IUPAC Namebenzyl 3-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCCN(C(=O)OCc2ccccc2)C1)C(=O)CCl
InChIInChI=1S/C17H23ClN2O3/c1-19(16(21)10-18)11-15-8-5-9-20(12-15)17(22)23-13-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3
InChIKeyYAOHDXNNKFCZNZ-UHFFFAOYSA-N
XLogP2.73
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 ≤ 52.73
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 (3S)-3-[[(2-chloroacetyl)-propan-2-ylamino]methyl]piperidine-1-carboxylate
CID 96552575
benzyl N-[[(3R)-1-(2-chloroacetyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 96553929
benzyl 3-[[2-aminoethyl(methyl)amino]methyl]piperidine-1-carboxylate
CID 66564337
benzyl (2S)-2-[[(2-chloroacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66564718
benzyl (3R)-3-(3-chloropropyl)piperidine-1-carboxylate
CID 97166701
benzyl 2-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate
CID 66564724
benzyl 3-(bromomethyl)piperidine-1-carboxylate
CID 23000675
benzyl 3-[(N-propanoylanilino)methyl]azepane-1-carboxylate
CID 20598087
benzyl 3-[[ethyl(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylate
CID 66564306
benzyl 3-[[1-phenylethyl(propanoyl)amino]methyl]piperidine-1-carboxylate
CID 59807157
benzyl (3S)-3-(acetyloxymethyl)piperidine-1-carboxylate
CID 10589659
benzyl (3R)-3-(cyanomethyl)piperidine-1-carboxylate
CID 177327268

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 3-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate (CID 66564725) is benzyl 3-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate is CN(CC1CCCN(C(=O)OCc2ccccc2)C1)C(=O)CCl.
What is the InChIKey of benzyl 3-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is YAOHDXNNKFCZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c1-19(16(21)10-18)11-15-8-5-9-20(12-15)17(22)23-13-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3.
What are the key properties of benzyl 3-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate?
benzyl 3-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 338.83 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 66564725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).