benzyl N-[1-(2-chloroacetyl)piperidin-4-yl]-N-propan-2-ylcarbamate

C18H25ClN2O3 — CID 66566633

IUPACbenzyl N-[1-(2-chloroacetyl)piperidin-4-yl]-N-propan-2-ylcarbamate
SMILESCC(C)N(C(=O)OCc1ccccc1)C1CCN(C(=O)CCl)CC1
InChIInChI=1S/C18H25ClN2O3/c1-14(2)21(16-8-10-20(11-9-16)17(22)12-19)18(23)24-13-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3
InChIKeyNIJMVKCPVLJQIB-UHFFFAOYSA-N
MW352.86 g/mol
LogP3.26
Rot. Bonds5

About benzyl N-[1-(2-chloroacetyl)piperidin-4-yl]-N-propan-2-ylcarbamate

benzyl N-[1-(2-chloroacetyl)piperidin-4-yl]-N-propan-2-ylcarbamate (PubChem CID 66566633) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is benzyl N-[1-(2-chloroacetyl)piperidin-4-yl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Namebenzyl N-[1-(2-chloroacetyl)piperidin-4-yl]-N-propan-2-ylcarbamate
PubChem CID66566633
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Namebenzyl N-[1-(2-chloroacetyl)piperidin-4-yl]-N-propan-2-ylcarbamate
SMILESCC(C)N(C(=O)OCc1ccccc1)C1CCN(C(=O)CCl)CC1
InChIInChI=1S/C18H25ClN2O3/c1-14(2)21(16-8-10-20(11-9-16)17(22)12-19)18(23)24-13-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3
InChIKeyNIJMVKCPVLJQIB-UHFFFAOYSA-N
XLogP3.26
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 53.26
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-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]-N-propan-2-ylcarbamate
CID 66566840
benzyl N-[1-(2-aminopropanoyl)pyrrolidin-3-yl]-N-propan-2-ylcarbamate
CID 77144068
benzyl N-[1-(2-chloroacetyl)pyrrolidin-3-yl]-N-cyclopropylcarbamate
CID 66566638
benzyl N-[[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 96553927
2-[(3S)-3-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidin-1-yl]acetic acid
CID 66566908
benzyl N-[1-(2-chloroacetyl)piperidin-3-yl]-N-ethylcarbamate
CID 66566616
1-[4-[benzyl(methyl)amino]piperidin-1-yl]-2-chloroethanone
CID 66567050
benzyl N-[(3R)-piperidin-3-yl]-N-propan-2-ylcarbamate
CID 66569385
benzyl N-[[1-(2-chloroacetyl)pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate
CID 66566627
benzyl N-[1-(2-aminoacetyl)piperidin-4-yl]-N-ethylcarbamate
CID 66566688
(2R)-2-(1-hydroxyethyl)-5-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidine-1-carboxylic acid
CID 67548429
benzyl (3R)-3-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]pyrrolidine-1-carboxylate
CID 66564895

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(2-chloroacetyl)piperidin-4-yl]-N-propan-2-ylcarbamate?
The IUPAC name of benzyl N-[1-(2-chloroacetyl)piperidin-4-yl]-N-propan-2-ylcarbamate (CID 66566633) is benzyl N-[1-(2-chloroacetyl)piperidin-4-yl]-N-propan-2-ylcarbamate.
What is the SMILES notation for benzyl N-[1-(2-chloroacetyl)piperidin-4-yl]-N-propan-2-ylcarbamate?
The canonical SMILES for benzyl N-[1-(2-chloroacetyl)piperidin-4-yl]-N-propan-2-ylcarbamate is CC(C)N(C(=O)OCc1ccccc1)C1CCN(C(=O)CCl)CC1.
What is the InChIKey of benzyl N-[1-(2-chloroacetyl)piperidin-4-yl]-N-propan-2-ylcarbamate?
The InChIKey is NIJMVKCPVLJQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O3/c1-14(2)21(16-8-10-20(11-9-16)17(22)12-19)18(23)24-13-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3.
What are the key properties of benzyl N-[1-(2-chloroacetyl)piperidin-4-yl]-N-propan-2-ylcarbamate?
benzyl N-[1-(2-chloroacetyl)piperidin-4-yl]-N-propan-2-ylcarbamate has a molecular weight of 352.86 g/mol, XLogP of 3.26, 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-4-yl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 66566633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).