benzyl N-[[(3R)-1-(2-chloroacetyl)piperidin-3-yl]methyl]-N-methylcarbamate

C17H23ClN2O3 — CID 96553929

IUPACbenzyl N-[[(3R)-1-(2-chloroacetyl)piperidin-3-yl]methyl]-N-methylcarbamate
SMILESCN(C[C@@H]1CCCN(C(=O)CCl)C1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H23ClN2O3/c1-19(17(22)23-13-14-6-3-2-4-7-14)11-15-8-5-9-20(12-15)16(21)10-18/h2-4,6-7,15H,5,8-13H2,1H3/t15-/m0/s1
InChIKeyFUFNBCMLEVZCEH-HNNXBMFYSA-N
MW338.83 g/mol
LogP2.73
Rot. Bonds5

About benzyl N-[[(3R)-1-(2-chloroacetyl)piperidin-3-yl]methyl]-N-methylcarbamate

benzyl N-[[(3R)-1-(2-chloroacetyl)piperidin-3-yl]methyl]-N-methylcarbamate (PubChem CID 96553929) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.83 g/mol. Its IUPAC name is benzyl N-[[(3R)-1-(2-chloroacetyl)piperidin-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[[(3R)-1-(2-chloroacetyl)piperidin-3-yl]methyl]-N-methylcarbamate
PubChem CID96553929
Molecular FormulaC17H23ClN2O3
Molecular Weight338.83 g/mol
Exact Mass338.14
IUPAC Namebenzyl N-[[(3R)-1-(2-chloroacetyl)piperidin-3-yl]methyl]-N-methylcarbamate
SMILESCN(C[C@@H]1CCCN(C(=O)CCl)C1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H23ClN2O3/c1-19(17(22)23-13-14-6-3-2-4-7-14)11-15-8-5-9-20(12-15)16(21)10-18/h2-4,6-7,15H,5,8-13H2,1H3/t15-/m0/s1
InChIKeyFUFNBCMLEVZCEH-HNNXBMFYSA-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 N-[[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 96553927
benzyl 3-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate
CID 66564725
benzyl N-[[1-(2-aminoacetyl)piperidin-3-yl]methyl]-N-ethylcarbamate
CID 66566689
benzyl N-[1-(2-chloroacetyl)piperidin-3-yl]-N-ethylcarbamate
CID 66566616
benzyl N-[[(2S)-1-(2-chloroacetyl)piperidin-2-yl]methyl]-N-methylcarbamate
CID 96553932
benzyl N-[[(3R)-1-(2-aminoacetyl)piperidin-3-yl]methyl]-N-cyclopropylcarbamate
CID 96553991
benzyl N-[[(3S)-1-(2-aminoacetyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 96553985
benzyl N-[1-(2-chloroacetyl)pyrrolidin-3-yl]-N-cyclopropylcarbamate
CID 66566638
benzyl (3S)-3-[[(2-chloroacetyl)-propan-2-ylamino]methyl]piperidine-1-carboxylate
CID 96552575
2-chloro-1-[3-[(dimethylamino)methyl]piperidin-1-yl]ethanone
CID 66567923
benzyl N-[(3S)-1-(2-chloroacetyl)piperidin-3-yl]carbamate
CID 66566590
benzyl 3-[[2-aminoethyl(methyl)amino]methyl]piperidine-1-carboxylate
CID 66564337

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(3R)-1-(2-chloroacetyl)piperidin-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[[(3R)-1-(2-chloroacetyl)piperidin-3-yl]methyl]-N-methylcarbamate (CID 96553929) is benzyl N-[[(3R)-1-(2-chloroacetyl)piperidin-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[[(3R)-1-(2-chloroacetyl)piperidin-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[[(3R)-1-(2-chloroacetyl)piperidin-3-yl]methyl]-N-methylcarbamate is CN(C[C@@H]1CCCN(C(=O)CCl)C1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[[(3R)-1-(2-chloroacetyl)piperidin-3-yl]methyl]-N-methylcarbamate?
The InChIKey is FUFNBCMLEVZCEH-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c1-19(17(22)23-13-14-6-3-2-4-7-14)11-15-8-5-9-20(12-15)16(21)10-18/h2-4,6-7,15H,5,8-13H2,1H3/t15-/m0/s1.
What are the key properties of benzyl N-[[(3R)-1-(2-chloroacetyl)piperidin-3-yl]methyl]-N-methylcarbamate?
benzyl N-[[(3R)-1-(2-chloroacetyl)piperidin-3-yl]methyl]-N-methylcarbamate 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 N-[[(3R)-1-(2-chloroacetyl)piperidin-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 96553929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).