benzyl N-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]-N-methylcarbamate

C16H15BrN2O3 — CID 170993973

IUPACbenzyl N-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]-N-methylcarbamate
SMILESCN(CC(=O)c1ccc(Br)cn1)C(=O)OCc1ccccc1
InChIInChI=1S/C16H15BrN2O3/c1-19(10-15(20)14-8-7-13(17)9-18-14)16(21)22-11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3
InChIKeyVSWKDUTYCQIESG-UHFFFAOYSA-N
MW363.21 g/mol
LogP3.30
Rot. Bonds5

About benzyl N-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]-N-methylcarbamate

benzyl N-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]-N-methylcarbamate (PubChem CID 170993973) has the molecular formula C16H15BrN2O3 and a molecular weight of 363.21 g/mol. Its IUPAC name is benzyl N-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]-N-methylcarbamate
PubChem CID170993973
Molecular FormulaC16H15BrN2O3
Molecular Weight363.21 g/mol
Exact Mass362.03
IUPAC Namebenzyl N-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]-N-methylcarbamate
SMILESCN(CC(=O)c1ccc(Br)cn1)C(=O)OCc1ccccc1
InChIInChI=1S/C16H15BrN2O3/c1-19(10-15(20)14-8-7-13(17)9-18-14)16(21)22-11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3
InChIKeyVSWKDUTYCQIESG-UHFFFAOYSA-N
XLogP3.30
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-phenylmethoxypyridine-2-carboxamide
CID 62998593
benzyl N-[2-[3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]-N-methylcarbamate
CID 146186944
benzyl 4-(5-bromopyridine-2-carbonyl)piperidine-1-carboxylate
CID 23627077
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345
2-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 165499329
methyl 2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate
CID 177128218
2-(4-bromophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 103664223
3-(4-bromophenyl)-3-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 175256757
benzyl N-(3-chloro-3-oxopropyl)-N-methylcarbamate
CID 58137041
[methyl(phenylmethoxycarbonyl)amino]methyl benzoate
CID 143845150
1-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]piperidine-4-carboxylic acid
CID 156620036

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]-N-methylcarbamate (CID 170993973) is benzyl N-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]-N-methylcarbamate is CN(CC(=O)c1ccc(Br)cn1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]-N-methylcarbamate?
The InChIKey is VSWKDUTYCQIESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O3/c1-19(10-15(20)14-8-7-13(17)9-18-14)16(21)22-11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3.
What are the key properties of benzyl N-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]-N-methylcarbamate?
benzyl N-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]-N-methylcarbamate has a molecular weight of 363.21 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 170993973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).