benzyl N-[1-(4-bromobut-2-enoyl)piperidin-4-yl]carbamate

C17H21BrN2O3 — CID 175537830

IUPACbenzyl N-[1-(4-bromobut-2-enoyl)piperidin-4-yl]carbamate
SMILESO=C(NC1CCN(C(=O)C=CCBr)CC1)OCc1ccccc1
InChIInChI=1S/C17H21BrN2O3/c18-10-4-7-16(21)20-11-8-15(9-12-20)19-17(22)23-13-14-5-2-1-3-6-14/h1-7,15H,8-13H2,(H,19,22)
InChIKeyOVQPYNVTKHTPMO-UHFFFAOYSA-N
MW381.27 g/mol
LogP2.85
Rot. Bonds5

About benzyl N-[1-(4-bromobut-2-enoyl)piperidin-4-yl]carbamate

benzyl N-[1-(4-bromobut-2-enoyl)piperidin-4-yl]carbamate (PubChem CID 175537830) has the molecular formula C17H21BrN2O3 and a molecular weight of 381.27 g/mol. Its IUPAC name is benzyl N-[1-(4-bromobut-2-enoyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(4-bromobut-2-enoyl)piperidin-4-yl]carbamate
PubChem CID175537830
Molecular FormulaC17H21BrN2O3
Molecular Weight381.27 g/mol
Exact Mass380.07
IUPAC Namebenzyl N-[1-(4-bromobut-2-enoyl)piperidin-4-yl]carbamate
SMILESO=C(NC1CCN(C(=O)C=CCBr)CC1)OCc1ccccc1
InChIInChI=1S/C17H21BrN2O3/c18-10-4-7-16(21)20-11-8-15(9-12-20)19-17(22)23-13-14-5-2-1-3-6-14/h1-7,15H,8-13H2,(H,19,22)
InChIKeyOVQPYNVTKHTPMO-UHFFFAOYSA-N
XLogP2.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(1-carbamoylpyrrolidin-3-yl)carbamate
CID 130774692
benzyl N-(1-methylpiperidin-4-yl)carbamate;hydrochloride
CID 141061173
[1-[(E)-4-bromobut-2-enoyl]piperidin-4-yl] N-benzylcarbamate
CID 175537829
2-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]acetic acid
CID 66566868
benzyl N-[1-(2-chloroacetyl)azepan-4-yl]carbamate
CID 156713841
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
benzyl N-[1-(2-piperidin-4-ylacetyl)piperidin-4-yl]carbamate
CID 167462983
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]carbamate
CID 108567300
benzyl N-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]carbamate
CID 108566597
benzyl N-[4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 10345017
benzyl N-(4-iodocyclohexyl)carbamate
CID 66569099

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(4-bromobut-2-enoyl)piperidin-4-yl]carbamate?
The IUPAC name of benzyl N-[1-(4-bromobut-2-enoyl)piperidin-4-yl]carbamate (CID 175537830) is benzyl N-[1-(4-bromobut-2-enoyl)piperidin-4-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(4-bromobut-2-enoyl)piperidin-4-yl]carbamate?
The canonical SMILES for benzyl N-[1-(4-bromobut-2-enoyl)piperidin-4-yl]carbamate is O=C(NC1CCN(C(=O)C=CCBr)CC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-(4-bromobut-2-enoyl)piperidin-4-yl]carbamate?
The InChIKey is OVQPYNVTKHTPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O3/c18-10-4-7-16(21)20-11-8-15(9-12-20)19-17(22)23-13-14-5-2-1-3-6-14/h1-7,15H,8-13H2,(H,19,22).
What are the key properties of benzyl N-[1-(4-bromobut-2-enoyl)piperidin-4-yl]carbamate?
benzyl N-[1-(4-bromobut-2-enoyl)piperidin-4-yl]carbamate has a molecular weight of 381.27 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(4-bromobut-2-enoyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 175537830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).