benzyl N-[[(2S)-1-(2-chloroacetyl)piperidin-2-yl]methyl]-N-methylcarbamate

C17H23ClN2O3 — CID 96553932

IUPACbenzyl N-[[(2S)-1-(2-chloroacetyl)piperidin-2-yl]methyl]-N-methylcarbamate
SMILESCN(C[C@@H]1CCCCN1C(=O)CCl)C(=O)OCc1ccccc1
InChIInChI=1S/C17H23ClN2O3/c1-19(17(22)23-13-14-7-3-2-4-8-14)12-15-9-5-6-10-20(15)16(21)11-18/h2-4,7-8,15H,5-6,9-13H2,1H3/t15-/m0/s1
InChIKeyDKHISFMLTJJNKT-HNNXBMFYSA-N
MW338.83 g/mol
LogP2.87
Rot. Bonds5

About benzyl N-[[(2S)-1-(2-chloroacetyl)piperidin-2-yl]methyl]-N-methylcarbamate

benzyl N-[[(2S)-1-(2-chloroacetyl)piperidin-2-yl]methyl]-N-methylcarbamate (PubChem CID 96553932) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.83 g/mol. Its IUPAC name is benzyl N-[[(2S)-1-(2-chloroacetyl)piperidin-2-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[[(2S)-1-(2-chloroacetyl)piperidin-2-yl]methyl]-N-methylcarbamate
PubChem CID96553932
Molecular FormulaC17H23ClN2O3
Molecular Weight338.83 g/mol
Exact Mass338.14
IUPAC Namebenzyl N-[[(2S)-1-(2-chloroacetyl)piperidin-2-yl]methyl]-N-methylcarbamate
SMILESCN(C[C@@H]1CCCCN1C(=O)CCl)C(=O)OCc1ccccc1
InChIInChI=1S/C17H23ClN2O3/c1-19(17(22)23-13-14-7-3-2-4-8-14)12-15-9-5-6-10-20(15)16(21)11-18/h2-4,7-8,15H,5-6,9-13H2,1H3/t15-/m0/s1
InChIKeyDKHISFMLTJJNKT-HNNXBMFYSA-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-[[1-(2-chloroacetyl)pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate
CID 66566627
benzyl 2-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate
CID 66564724
benzyl N-[[(2R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate
CID 96554000
tert-butyl (2S)-2-[[methyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 168883355
benzyl (2S)-2-[[(2-chloroacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66564718
benzyl N-[[(3R)-1-(2-chloroacetyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 96553929
benzyl 3-[(2R)-1-(2-chloroacetyl)piperidin-2-yl]propanoate
CID 159798901
benzyl N-[[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 96553927
benzyl N-[[(2R)-1-(2-aminoacetyl)piperidin-2-yl]methyl]-N-cyclopropylcarbamate
CID 96553990
benzyl 2-[[(2-aminoacetyl)-methylamino]methyl]piperidine-1-carboxylate
CID 66564799
benzyl N-[2-[(2S)-2-[(dimethylamino)methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 95044789
1-[3-[methyl(phenylmethoxycarbonyl)amino]propanoyl]piperidine-2-carboxylic acid
CID 166316891

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(2S)-1-(2-chloroacetyl)piperidin-2-yl]methyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[[(2S)-1-(2-chloroacetyl)piperidin-2-yl]methyl]-N-methylcarbamate (CID 96553932) is benzyl N-[[(2S)-1-(2-chloroacetyl)piperidin-2-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[[(2S)-1-(2-chloroacetyl)piperidin-2-yl]methyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[[(2S)-1-(2-chloroacetyl)piperidin-2-yl]methyl]-N-methylcarbamate is CN(C[C@@H]1CCCCN1C(=O)CCl)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[[(2S)-1-(2-chloroacetyl)piperidin-2-yl]methyl]-N-methylcarbamate?
The InChIKey is DKHISFMLTJJNKT-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c1-19(17(22)23-13-14-7-3-2-4-8-14)12-15-9-5-6-10-20(15)16(21)11-18/h2-4,7-8,15H,5-6,9-13H2,1H3/t15-/m0/s1.
What are the key properties of benzyl N-[[(2S)-1-(2-chloroacetyl)piperidin-2-yl]methyl]-N-methylcarbamate?
benzyl N-[[(2S)-1-(2-chloroacetyl)piperidin-2-yl]methyl]-N-methylcarbamate 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-[[(2S)-1-(2-chloroacetyl)piperidin-2-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 96553932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).