ethyl N-(3-bromo-2-oxopropyl)-N-(4-methylphenyl)carbamate

C13H16BrNO3 — CID 104700951

IUPACethyl N-(3-bromo-2-oxopropyl)-N-(4-methylphenyl)carbamate
SMILESCCOC(=O)N(CC(=O)CBr)c1ccc(C)cc1
InChIInChI=1S/C13H16BrNO3/c1-3-18-13(17)15(9-12(16)8-14)11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3
InChIKeySWISWCFNOLQXMW-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.92
Rot. Bonds5

About ethyl N-(3-bromo-2-oxopropyl)-N-(4-methylphenyl)carbamate

ethyl N-(3-bromo-2-oxopropyl)-N-(4-methylphenyl)carbamate (PubChem CID 104700951) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is ethyl N-(3-bromo-2-oxopropyl)-N-(4-methylphenyl)carbamate.

Molecular Properties

Compound Nameethyl N-(3-bromo-2-oxopropyl)-N-(4-methylphenyl)carbamate
PubChem CID104700951
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Nameethyl N-(3-bromo-2-oxopropyl)-N-(4-methylphenyl)carbamate
SMILESCCOC(=O)N(CC(=O)CBr)c1ccc(C)cc1
InChIInChI=1S/C13H16BrNO3/c1-3-18-13(17)15(9-12(16)8-14)11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3
InChIKeySWISWCFNOLQXMW-UHFFFAOYSA-N
XLogP2.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.92
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

ethyl N-carbamoyl-N-(4-methylphenyl)carbamate
CID 3044299
ethyl N-(4-methylphenyl)-N-trimethylsilylcarbamate
CID 71380165
ethane;N-ethyl-N-(4-methylphenyl)acetamide
CID 143607666
2-(2-aminoethoxy)-N-ethyl-N-(4-methylphenyl)acetamide
CID 79479435
ethyl N-(4-bromophenyl)-N-(cyanomethyl)carbamate
CID 174355320
ethyl N-methyl-N-(4-methylphenyl)sulfonylcarbamate
CID 12963006
N-ethyl-N-(4-methylphenyl)-2-propoxyacetamide
CID 113227387
ethyl N-(4-bromophenyl)-N-methylcarbamate
CID 131862849
N-(4-methylphenyl)-N-[(4-methylphenyl)methyl]propanamide
CID 139238463
ethyl 4-[2-(N-acetyl-4-methylanilino)acetyl]piperazine-1-carboxylate
CID 113167712
3-(diethylamino)-N-(2-ethoxyethyl)-N-(4-methylphenyl)propanamide
CID 58662238
ethane;ethyl 4-methylbenzoate
CID 142095143

Frequently Asked Questions

What is the IUPAC name of ethyl N-(3-bromo-2-oxopropyl)-N-(4-methylphenyl)carbamate?
The IUPAC name of ethyl N-(3-bromo-2-oxopropyl)-N-(4-methylphenyl)carbamate (CID 104700951) is ethyl N-(3-bromo-2-oxopropyl)-N-(4-methylphenyl)carbamate.
What is the SMILES notation for ethyl N-(3-bromo-2-oxopropyl)-N-(4-methylphenyl)carbamate?
The canonical SMILES for ethyl N-(3-bromo-2-oxopropyl)-N-(4-methylphenyl)carbamate is CCOC(=O)N(CC(=O)CBr)c1ccc(C)cc1.
What is the InChIKey of ethyl N-(3-bromo-2-oxopropyl)-N-(4-methylphenyl)carbamate?
The InChIKey is SWISWCFNOLQXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-3-18-13(17)15(9-12(16)8-14)11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3.
What are the key properties of ethyl N-(3-bromo-2-oxopropyl)-N-(4-methylphenyl)carbamate?
ethyl N-(3-bromo-2-oxopropyl)-N-(4-methylphenyl)carbamate has a molecular weight of 314.18 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(3-bromo-2-oxopropyl)-N-(4-methylphenyl)carbamate is sourced from PubChem (CID 104700951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).