[1-[(E)-4-bromobut-2-enoyl]piperidin-4-yl] N-benzylcarbamate

C17H21BrN2O3 — CID 175537829

IUPAC[1-[(E)-4-bromobut-2-enoyl]piperidin-4-yl] N-benzylcarbamate
SMILESO=C(NCc1ccccc1)OC1CCN(C(=O)/C=C/CBr)CC1
InChIInChI=1S/C17H21BrN2O3/c18-10-4-7-16(21)20-11-8-15(9-12-20)23-17(22)19-13-14-5-2-1-3-6-14/h1-7,15H,8-13H2,(H,19,22)/b7-4+
InChIKeyFJOLPNRDPZJQDV-QPJJXVBHSA-N
MW381.27 g/mol
LogP2.85
Rot. Bonds5

About [1-[(E)-4-bromobut-2-enoyl]piperidin-4-yl] N-benzylcarbamate

[1-[(E)-4-bromobut-2-enoyl]piperidin-4-yl] N-benzylcarbamate (PubChem CID 175537829) has the molecular formula C17H21BrN2O3 and a molecular weight of 381.27 g/mol. Its IUPAC name is [1-[(E)-4-bromobut-2-enoyl]piperidin-4-yl] N-benzylcarbamate.

Molecular Properties

Compound Name[1-[(E)-4-bromobut-2-enoyl]piperidin-4-yl] N-benzylcarbamate
PubChem CID175537829
Molecular FormulaC17H21BrN2O3
Molecular Weight381.27 g/mol
Exact Mass380.07
IUPAC Name[1-[(E)-4-bromobut-2-enoyl]piperidin-4-yl] N-benzylcarbamate
SMILESO=C(NCc1ccccc1)OC1CCN(C(=O)/C=C/CBr)CC1
InChIInChI=1S/C17H21BrN2O3/c18-10-4-7-16(21)20-11-8-15(9-12-20)23-17(22)19-13-14-5-2-1-3-6-14/h1-7,15H,8-13H2,(H,19,22)/b7-4+
InChIKeyFJOLPNRDPZJQDV-QPJJXVBHSA-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-(4-bromobut-2-enoyl)piperidin-4-yl]carbamate
CID 175537830
(2,2-difluorospiro[2.5]octan-6-yl) N-benzylcarbamate
CID 177145440
N-benzyl-1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 26456578
[1-[3-(2,6-dioxopiperidin-1-yl)propyl]piperidin-4-yl] N-benzylcarbamate
CID 91333736
N-benzyl-3-methoxypyrrolidine-1-carboxamide
CID 107653241
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzylcarbamate
CID 144638928
N-benzyl-1-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 24560077
N-benzyl-4-pyridin-3-yloxypiperidine-1-carboxamide
CID 90566130
(2-hydroxycyclohexyl) N-benzylcarbamate
CID 174552580
(3S)-N-benzyl-1-prop-2-enoylpyrrolidine-3-carboxamide
CID 170709592
1-[(E)-3-phenylprop-2-enoyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide
CID 46461401
N-benzyl-4-methylpiperidine-1-carboxamide
CID 18715459

Frequently Asked Questions

What is the IUPAC name of [1-[(E)-4-bromobut-2-enoyl]piperidin-4-yl] N-benzylcarbamate?
The IUPAC name of [1-[(E)-4-bromobut-2-enoyl]piperidin-4-yl] N-benzylcarbamate (CID 175537829) is [1-[(E)-4-bromobut-2-enoyl]piperidin-4-yl] N-benzylcarbamate.
What is the SMILES notation for [1-[(E)-4-bromobut-2-enoyl]piperidin-4-yl] N-benzylcarbamate?
The canonical SMILES for [1-[(E)-4-bromobut-2-enoyl]piperidin-4-yl] N-benzylcarbamate is O=C(NCc1ccccc1)OC1CCN(C(=O)/C=C/CBr)CC1.
What is the InChIKey of [1-[(E)-4-bromobut-2-enoyl]piperidin-4-yl] N-benzylcarbamate?
The InChIKey is FJOLPNRDPZJQDV-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H21BrN2O3/c18-10-4-7-16(21)20-11-8-15(9-12-20)23-17(22)19-13-14-5-2-1-3-6-14/h1-7,15H,8-13H2,(H,19,22)/b7-4+.
What are the key properties of [1-[(E)-4-bromobut-2-enoyl]piperidin-4-yl] N-benzylcarbamate?
[1-[(E)-4-bromobut-2-enoyl]piperidin-4-yl] N-benzylcarbamate 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 [1-[(E)-4-bromobut-2-enoyl]piperidin-4-yl] N-benzylcarbamate is sourced from PubChem (CID 175537829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).