ethyl 2-[(4-bromo-2-chlorophenyl)carbamoyl]-3,3-dimethylbutanoate

C15H19BrClNO3 — CID 116537647

IUPACethyl 2-[(4-bromo-2-chlorophenyl)carbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)Nc1ccc(Br)cc1Cl)C(C)(C)C
InChIInChI=1S/C15H19BrClNO3/c1-5-21-14(20)12(15(2,3)4)13(19)18-11-7-6-9(16)8-10(11)17/h6-8,12H,5H2,1-4H3,(H,18,19)
InChIKeyZZQPFCTUTNPFKJ-UHFFFAOYSA-N
MW376.68 g/mol
LogP4.27
Rot. Bonds4

About ethyl 2-[(4-bromo-2-chlorophenyl)carbamoyl]-3,3-dimethylbutanoate

ethyl 2-[(4-bromo-2-chlorophenyl)carbamoyl]-3,3-dimethylbutanoate (PubChem CID 116537647) has the molecular formula C15H19BrClNO3 and a molecular weight of 376.68 g/mol. Its IUPAC name is ethyl 2-[(4-bromo-2-chlorophenyl)carbamoyl]-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-[(4-bromo-2-chlorophenyl)carbamoyl]-3,3-dimethylbutanoate
PubChem CID116537647
Molecular FormulaC15H19BrClNO3
Molecular Weight376.68 g/mol
Exact Mass375.02
IUPAC Nameethyl 2-[(4-bromo-2-chlorophenyl)carbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)Nc1ccc(Br)cc1Cl)C(C)(C)C
InChIInChI=1S/C15H19BrClNO3/c1-5-21-14(20)12(15(2,3)4)13(19)18-11-7-6-9(16)8-10(11)17/h6-8,12H,5H2,1-4H3,(H,18,19)
InChIKeyZZQPFCTUTNPFKJ-UHFFFAOYSA-N
XLogP4.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.68
LogP ≤ 54.27
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-[(5-chloro-2-methylphenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537564
ethyl 2-[(2-bromo-5-methylphenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116538239
N-(4-bromo-2-chlorophenyl)-2-ethylbutanamide
CID 17312049
ethyl 2-[(3-chlorophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537666
ethyl 2-[(2-fluorophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537679
N-(4-bromo-2-chlorophenyl)-2-(4-ethoxyphenoxy)propanamide
CID 53267905
N-(4-bromo-2-chlorophenyl)-2-methyl-3-(methylamino)propanamide
CID 79196244
3-amino-N-(4-bromo-2-chlorophenyl)-3-methylbutanamide
CID 64684964
(2S)-2-[(4-bromo-2-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61194468
N-(4-bromo-2-chlorophenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76924610

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromo-2-chlorophenyl)carbamoyl]-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-[(4-bromo-2-chlorophenyl)carbamoyl]-3,3-dimethylbutanoate (CID 116537647) is ethyl 2-[(4-bromo-2-chlorophenyl)carbamoyl]-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-[(4-bromo-2-chlorophenyl)carbamoyl]-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-[(4-bromo-2-chlorophenyl)carbamoyl]-3,3-dimethylbutanoate is CCOC(=O)C(C(=O)Nc1ccc(Br)cc1Cl)C(C)(C)C.
What is the InChIKey of ethyl 2-[(4-bromo-2-chlorophenyl)carbamoyl]-3,3-dimethylbutanoate?
The InChIKey is ZZQPFCTUTNPFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClNO3/c1-5-21-14(20)12(15(2,3)4)13(19)18-11-7-6-9(16)8-10(11)17/h6-8,12H,5H2,1-4H3,(H,18,19).
What are the key properties of ethyl 2-[(4-bromo-2-chlorophenyl)carbamoyl]-3,3-dimethylbutanoate?
ethyl 2-[(4-bromo-2-chlorophenyl)carbamoyl]-3,3-dimethylbutanoate has a molecular weight of 376.68 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromo-2-chlorophenyl)carbamoyl]-3,3-dimethylbutanoate is sourced from PubChem (CID 116537647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).