[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate

C14H17BrFNO3 — CID 8987262

IUPAC[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
SMILESCC(C)[C@@H](C)NC(=O)COC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C14H17BrFNO3/c1-8(2)9(3)17-13(18)7-20-14(19)11-6-10(16)4-5-12(11)15/h4-6,8-9H,7H2,1-3H3,(H,17,18)/t9-/m1/s1
InChIKeyYWJYYAZVNIBSOO-SECBINFHSA-N
MW346.20 g/mol
LogP2.91
Rot. Bonds5

About [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate

[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate (PubChem CID 8987262) has the molecular formula C14H17BrFNO3 and a molecular weight of 346.20 g/mol. Its IUPAC name is [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate.

Molecular Properties

Compound Name[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
PubChem CID8987262
Molecular FormulaC14H17BrFNO3
Molecular Weight346.20 g/mol
Exact Mass345.04
IUPAC Name[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
SMILESCC(C)[C@@H](C)NC(=O)COC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C14H17BrFNO3/c1-8(2)9(3)17-13(18)7-20-14(19)11-6-10(16)4-5-12(11)15/h4-6,8-9H,7H2,1-3H3,(H,17,18)/t9-/m1/s1
InChIKeyYWJYYAZVNIBSOO-SECBINFHSA-N
XLogP2.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 46826210
[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-5-fluorobenzoate
CID 8987106
[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-4-fluorobenzoate
CID 8837373
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620443
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8987555
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8987050
[2-(3-methylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8986974
[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 2-bromo-5-fluorobenzoate
CID 46611070
butyl 2-bromo-5-fluorobenzoate
CID 112724264
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 46826214
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-amino-5-methoxybenzoate
CID 61489345
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8987534

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate?
The IUPAC name of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate (CID 8987262) is [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate.
What is the SMILES notation for [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate?
The canonical SMILES for [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate is CC(C)[C@@H](C)NC(=O)COC(=O)c1cc(F)ccc1Br.
What is the InChIKey of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate?
The InChIKey is YWJYYAZVNIBSOO-SECBINFHSA-N. The full InChI is InChI=1S/C14H17BrFNO3/c1-8(2)9(3)17-13(18)7-20-14(19)11-6-10(16)4-5-12(11)15/h4-6,8-9H,7H2,1-3H3,(H,17,18)/t9-/m1/s1.
What are the key properties of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate?
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate has a molecular weight of 346.20 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate is sourced from PubChem (CID 8987262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).