[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate

C13H15BrClNO3 — CID 7950545

IUPAC[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
SMILESCC[C@@H](C)NC(=O)COC(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C13H15BrClNO3/c1-3-8(2)16-12(17)7-19-13(18)10-6-9(14)4-5-11(10)15/h4-6,8H,3,7H2,1-2H3,(H,16,17)/t8-/m1/s1
InChIKeyWZTBRTSILZCODR-MRVPVSSYSA-N
MW348.62 g/mol
LogP3.17
Rot. Bonds5

About [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate

[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate (PubChem CID 7950545) has the molecular formula C13H15BrClNO3 and a molecular weight of 348.62 g/mol. Its IUPAC name is [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate.

Molecular Properties

Compound Name[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
PubChem CID7950545
Molecular FormulaC13H15BrClNO3
Molecular Weight348.62 g/mol
Exact Mass346.99
IUPAC Name[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
SMILESCC[C@@H](C)NC(=O)COC(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C13H15BrClNO3/c1-3-8(2)16-12(17)7-19-13(18)10-6-9(14)4-5-11(10)15/h4-6,8H,3,7H2,1-2H3,(H,16,17)/t8-/m1/s1
InChIKeyWZTBRTSILZCODR-MRVPVSSYSA-N
XLogP3.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.62
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate with MolForge

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Related Compounds

[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 7950546
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate
CID 2091272
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate
CID 2091273
[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate
CID 9081222
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7471728
5-bromo-N-[(2S)-butan-2-yl]-2-chlorobenzamide
CID 93417126
5-bromo-N-butan-2-yl-2-chlorobenzamide
CID 60629191
[2-(tert-butylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 2120151
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599155
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2524285
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 2630424
[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 98285393

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate?
The IUPAC name of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate (CID 7950545) is [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate.
What is the SMILES notation for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate?
The canonical SMILES for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate is CC[C@@H](C)NC(=O)COC(=O)c1cc(Br)ccc1Cl.
What is the InChIKey of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate?
The InChIKey is WZTBRTSILZCODR-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H15BrClNO3/c1-3-8(2)16-12(17)7-19-13(18)10-6-9(14)4-5-11(10)15/h4-6,8H,3,7H2,1-2H3,(H,16,17)/t8-/m1/s1.
What are the key properties of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate?
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate has a molecular weight of 348.62 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate is sourced from PubChem (CID 7950545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).