ethyl 2-[(2-bromo-5-methylphenyl)carbamoyl]-3,3-dimethylbutanoate

C16H22BrNO3 — CID 116538239

IUPACethyl 2-[(2-bromo-5-methylphenyl)carbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)Nc1cc(C)ccc1Br)C(C)(C)C
InChIInChI=1S/C16H22BrNO3/c1-6-21-15(20)13(16(3,4)5)14(19)18-12-9-10(2)7-8-11(12)17/h7-9,13H,6H2,1-5H3,(H,18,19)
InChIKeyRLYUBAYMMJDVQO-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.92
Rot. Bonds4

About ethyl 2-[(2-bromo-5-methylphenyl)carbamoyl]-3,3-dimethylbutanoate

ethyl 2-[(2-bromo-5-methylphenyl)carbamoyl]-3,3-dimethylbutanoate (PubChem CID 116538239) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is ethyl 2-[(2-bromo-5-methylphenyl)carbamoyl]-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-[(2-bromo-5-methylphenyl)carbamoyl]-3,3-dimethylbutanoate
PubChem CID116538239
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Nameethyl 2-[(2-bromo-5-methylphenyl)carbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)Nc1cc(C)ccc1Br)C(C)(C)C
InChIInChI=1S/C16H22BrNO3/c1-6-21-15(20)13(16(3,4)5)14(19)18-12-9-10(2)7-8-11(12)17/h7-9,13H,6H2,1-5H3,(H,18,19)
InChIKeyRLYUBAYMMJDVQO-UHFFFAOYSA-N
XLogP3.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2-chloro-5-methylphenyl)carbamoyl]-3,3-dimethylbutanoate
CID 104918215
ethyl 2-[(2-bromo-4-fluorophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537726
ethyl 2-[(4-bromo-2-chlorophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537647
N-(2-bromo-5-methylphenyl)-2-methylpentanamide
CID 82706265
(2R)-2-amino-N-(2-bromo-5-methylphenyl)propanamide
CID 82757390
ethyl 2-[(5-chloro-2-methylphenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537564
2-amino-N-(2-bromo-5-methylphenyl)-2-methylpentanamide
CID 82757643
ethyl 2-[(2-fluorophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537679
N-(2-bromo-5-methylphenyl)-2-carbamothioylpentanamide
CID 82757577
N-(2-bromo-5-methylphenyl)-2,2-dimethylbutanamide
CID 82706728
N-(2-bromo-5-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103309991
N-(2-bromo-5-methylphenyl)-2-cyanopentanamide
CID 82757658

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-bromo-5-methylphenyl)carbamoyl]-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-[(2-bromo-5-methylphenyl)carbamoyl]-3,3-dimethylbutanoate (CID 116538239) is ethyl 2-[(2-bromo-5-methylphenyl)carbamoyl]-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-[(2-bromo-5-methylphenyl)carbamoyl]-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-[(2-bromo-5-methylphenyl)carbamoyl]-3,3-dimethylbutanoate is CCOC(=O)C(C(=O)Nc1cc(C)ccc1Br)C(C)(C)C.
What is the InChIKey of ethyl 2-[(2-bromo-5-methylphenyl)carbamoyl]-3,3-dimethylbutanoate?
The InChIKey is RLYUBAYMMJDVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-6-21-15(20)13(16(3,4)5)14(19)18-12-9-10(2)7-8-11(12)17/h7-9,13H,6H2,1-5H3,(H,18,19).
What are the key properties of ethyl 2-[(2-bromo-5-methylphenyl)carbamoyl]-3,3-dimethylbutanoate?
ethyl 2-[(2-bromo-5-methylphenyl)carbamoyl]-3,3-dimethylbutanoate has a molecular weight of 356.26 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-bromo-5-methylphenyl)carbamoyl]-3,3-dimethylbutanoate is sourced from PubChem (CID 116538239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).