[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-bromo-4-methoxybenzoate

C15H20BrNO4 — CID 7647895

IUPAC[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-bromo-4-methoxybenzoate
SMILESCCC[C@@H](C)NC(=O)COC(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C15H20BrNO4/c1-4-5-10(2)17-14(18)9-21-15(19)11-6-7-13(20-3)12(16)8-11/h6-8,10H,4-5,9H2,1-3H3,(H,17,18)/t10-/m1/s1
InChIKeySDXXOYOSWNDENB-SNVBAGLBSA-N
MW358.23 g/mol
LogP2.92
Rot. Bonds7

About [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-bromo-4-methoxybenzoate

[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-bromo-4-methoxybenzoate (PubChem CID 7647895) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-bromo-4-methoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-bromo-4-methoxybenzoate
PubChem CID7647895
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Name[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-bromo-4-methoxybenzoate
SMILESCCC[C@@H](C)NC(=O)COC(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C15H20BrNO4/c1-4-5-10(2)17-14(18)9-21-15(19)11-6-7-13(20-3)12(16)8-11/h6-8,10H,4-5,9H2,1-3H3,(H,17,18)/t10-/m1/s1
InChIKeySDXXOYOSWNDENB-SNVBAGLBSA-N
XLogP2.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-bromo-4-methoxybenzoate with MolForge

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Related Compounds

[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8875890
[2-oxo-2-(pentan-2-ylamino)ethyl] 3,4,5-trimethoxybenzoate
CID 18074008
[2-oxo-2-(pentan-2-ylamino)ethyl] 5-amino-2-methoxybenzoate
CID 61489769
[2-oxo-2-(pentan-2-ylamino)ethyl] 3-hydroxybenzoate
CID 18073982
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-bromo-4-methoxybenzoate
CID 8876068
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8875986
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556650
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717059
[2-(4-tert-butylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 7647754
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methyl-3-nitrobenzoate
CID 2628466
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563385
[2-oxo-2-(pentan-2-ylamino)ethyl] 4-phenoxybenzoate
CID 18073988

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-bromo-4-methoxybenzoate?
The IUPAC name of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-bromo-4-methoxybenzoate (CID 7647895) is [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-bromo-4-methoxybenzoate.
What is the SMILES notation for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-bromo-4-methoxybenzoate?
The canonical SMILES for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-bromo-4-methoxybenzoate is CCC[C@@H](C)NC(=O)COC(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-bromo-4-methoxybenzoate?
The InChIKey is SDXXOYOSWNDENB-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-4-5-10(2)17-14(18)9-21-15(19)11-6-7-13(20-3)12(16)8-11/h6-8,10H,4-5,9H2,1-3H3,(H,17,18)/t10-/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-bromo-4-methoxybenzoate?
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-bromo-4-methoxybenzoate has a molecular weight of 358.23 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-bromo-4-methoxybenzoate is sourced from PubChem (CID 7647895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).