[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate

C14H18BrNO4 — CID 8875890

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NCC(C)C)cc1Br
InChIInChI=1S/C14H18BrNO4/c1-9(2)7-16-13(17)8-20-14(18)10-4-5-12(19-3)11(15)6-10/h4-6,9H,7-8H2,1-3H3,(H,16,17)
InChIKeyZGAVEMDGPTXTAU-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.39
Rot. Bonds6

About [2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate

[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate (PubChem CID 8875890) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
PubChem CID8875890
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NCC(C)C)cc1Br
InChIInChI=1S/C14H18BrNO4/c1-9(2)7-16-13(17)8-20-14(18)10-4-5-12(19-3)11(15)6-10/h4-6,9H,7-8H2,1-3H3,(H,16,17)
InChIKeyZGAVEMDGPTXTAU-UHFFFAOYSA-N
XLogP2.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

bis[2-(2-methylpropylamino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7775398
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-bromo-4-methoxybenzoate
CID 8876068
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-bromo-4-methoxybenzoate
CID 7647895
[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8634730
[2-(2-methylpropylamino)-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563396
[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate
CID 7557938
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8875944
[2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxybenzoate
CID 2371049
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8875986
[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
CID 2600417
[2-(4-tert-butylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 7647754
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 4-ethylbenzoate
CID 16525161

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate (CID 8875890) is [2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)NCC(C)C)cc1Br.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate?
The InChIKey is ZGAVEMDGPTXTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-9(2)7-16-13(17)8-20-14(18)10-4-5-12(19-3)11(15)6-10/h4-6,9H,7-8H2,1-3H3,(H,16,17).
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate?
[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate has a molecular weight of 344.21 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate is sourced from PubChem (CID 8875890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).