tert-butyl N-[4-(1-bromo-2-oxo-2-phenylethyl)-2-pyridinyl]carbamate;hydrobromide

C18H20Br2N2O3 — CID 11712544

IUPACtert-butyl N-[4-(1-bromo-2-oxo-2-phenylethyl)-2-pyridinyl]carbamate;hydrobromide
SMILESBr.CC(C)(C)OC(=O)Nc1cc(C(Br)C(=O)c2ccccc2)ccn1
InChIInChI=1S/C18H19BrN2O3.BrH/c1-18(2,3)24-17(23)21-14-11-13(9-10-20-14)15(19)16(22)12-7-5-4-6-8-12;/h4-11,15H,1-3H3,(H,20,21,23);1H
InChIKeyGPZGQOZELZCKFO-UHFFFAOYSA-N
MW472.18 g/mol
LogP5.33
Rot. Bonds4

About tert-butyl N-[4-(1-bromo-2-oxo-2-phenylethyl)-2-pyridinyl]carbamate;hydrobromide

tert-butyl N-[4-(1-bromo-2-oxo-2-phenylethyl)-2-pyridinyl]carbamate;hydrobromide (PubChem CID 11712544) has the molecular formula C18H20Br2N2O3 and a molecular weight of 472.18 g/mol. Its IUPAC name is tert-butyl N-[4-(1-bromo-2-oxo-2-phenylethyl)-2-pyridinyl]carbamate;hydrobromide.

Molecular Properties

Compound Nametert-butyl N-[4-(1-bromo-2-oxo-2-phenylethyl)-2-pyridinyl]carbamate;hydrobromide
PubChem CID11712544
Molecular FormulaC18H20Br2N2O3
Molecular Weight472.18 g/mol
Exact Mass469.98
IUPAC Nametert-butyl N-[4-(1-bromo-2-oxo-2-phenylethyl)-2-pyridinyl]carbamate;hydrobromide
SMILESBr.CC(C)(C)OC(=O)Nc1cc(C(Br)C(=O)c2ccccc2)ccn1
InChIInChI=1S/C18H19BrN2O3.BrH/c1-18(2,3)24-17(23)21-14-11-13(9-10-20-14)15(19)16(22)12-7-5-4-6-8-12;/h4-11,15H,1-3H3,(H,20,21,23);1H
InChIKeyGPZGQOZELZCKFO-UHFFFAOYSA-N
XLogP5.33
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.18
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-(1-bromo-2-oxo-2-phenylethyl)-2-pyridinyl]carbamate;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[4-[(1R)-1-bromo-2-(3,5-dimethylphenyl)-2-oxoethyl]-2-pyridinyl]carbamate
CID 99646792
tert-butyl N-[4-(1-aminoethyl)-2-pyridinyl]carbamate
CID 172639114
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl] benzoate
CID 174480721
tert-butyl N-[4-(2-bromophenyl)-2-pyridinyl]carbamate
CID 173234410
(2E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-2-phenylmethoxyiminoacetic acid
CID 135386874
tert-butyl N-[3-hydroxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propyl]-N-methylcarbamate
CID 169053084
tert-butyl [2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl] carbonate
CID 118989818
methyl N-(4-propan-2-yl-2-pyridinyl)carbamate
CID 168928521
tert-butyl N-[4-[[[(R)-tert-butylsulfinyl]amino]-cyclopropylmethyl]-2-pyridinyl]carbamate
CID 171790965
tert-butyl N-(2-fluoro-3-oxo-1,3-diphenylpropyl)carbamate
CID 135034070
tert-butyl N-[4-(3-fluorophenyl)-2-pyridinyl]carbamate
CID 173186178
tert-butyl N-[4-(2-hydroxyethyl)-2-pyridinyl]carbamate;ethane
CID 142453798

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(1-bromo-2-oxo-2-phenylethyl)-2-pyridinyl]carbamate;hydrobromide?
The IUPAC name of tert-butyl N-[4-(1-bromo-2-oxo-2-phenylethyl)-2-pyridinyl]carbamate;hydrobromide (CID 11712544) is tert-butyl N-[4-(1-bromo-2-oxo-2-phenylethyl)-2-pyridinyl]carbamate;hydrobromide.
What is the SMILES notation for tert-butyl N-[4-(1-bromo-2-oxo-2-phenylethyl)-2-pyridinyl]carbamate;hydrobromide?
The canonical SMILES for tert-butyl N-[4-(1-bromo-2-oxo-2-phenylethyl)-2-pyridinyl]carbamate;hydrobromide is Br.CC(C)(C)OC(=O)Nc1cc(C(Br)C(=O)c2ccccc2)ccn1.
What is the InChIKey of tert-butyl N-[4-(1-bromo-2-oxo-2-phenylethyl)-2-pyridinyl]carbamate;hydrobromide?
The InChIKey is GPZGQOZELZCKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O3.BrH/c1-18(2,3)24-17(23)21-14-11-13(9-10-20-14)15(19)16(22)12-7-5-4-6-8-12;/h4-11,15H,1-3H3,(H,20,21,23);1H.
What are the key properties of tert-butyl N-[4-(1-bromo-2-oxo-2-phenylethyl)-2-pyridinyl]carbamate;hydrobromide?
tert-butyl N-[4-(1-bromo-2-oxo-2-phenylethyl)-2-pyridinyl]carbamate;hydrobromide has a molecular weight of 472.18 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(1-bromo-2-oxo-2-phenylethyl)-2-pyridinyl]carbamate;hydrobromide is sourced from PubChem (CID 11712544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).