[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate

C18H19BrN2O3 — CID 2616356

IUPAC[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESCC[C@H](C)c1ccccc1NC(=O)COC(=O)c1cncc(Br)c1
InChIInChI=1S/C18H19BrN2O3/c1-3-12(2)15-6-4-5-7-16(15)21-17(22)11-24-18(23)13-8-14(19)10-20-9-13/h4-10,12H,3,11H2,1-2H3,(H,21,22)/t12-/m0/s1
InChIKeyAQZICVKEVJUNGU-LBPRGKRZSA-N
MW391.27 g/mol
LogP4.15
Rot. Bonds6

About [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate

[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate (PubChem CID 2616356) has the molecular formula C18H19BrN2O3 and a molecular weight of 391.27 g/mol. Its IUPAC name is [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
PubChem CID2616356
Molecular FormulaC18H19BrN2O3
Molecular Weight391.27 g/mol
Exact Mass390.06
IUPAC Name[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESCC[C@H](C)c1ccccc1NC(=O)COC(=O)c1cncc(Br)c1
InChIInChI=1S/C18H19BrN2O3/c1-3-12(2)15-6-4-5-7-16(15)21-17(22)11-24-18(23)13-8-14(19)10-20-9-13/h4-10,12H,3,11H2,1-2H3,(H,21,22)/t12-/m0/s1
InChIKeyAQZICVKEVJUNGU-LBPRGKRZSA-N
XLogP4.15
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-ethoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2616323
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 7993163
[2-(2-butan-2-ylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 3908806
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-tert-butylbenzoate
CID 2365150
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-tert-butylbenzoate
CID 2365149
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7838504
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811923
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-nitrobenzoate
CID 2502177
[2-(2,6-dimethylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2606025
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(methylamino)benzoate
CID 7671256
[2-(2-butan-2-ylanilino)-2-oxoethyl] anthracene-9-carboxylate
CID 3410069
[2-oxo-2-(2-propan-2-ylanilino)ethyl] pyridine-3-carboxylate
CID 1088668

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate (CID 2616356) is [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate is CC[C@H](C)c1ccccc1NC(=O)COC(=O)c1cncc(Br)c1.
What is the InChIKey of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is AQZICVKEVJUNGU-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19BrN2O3/c1-3-12(2)15-6-4-5-7-16(15)21-17(22)11-24-18(23)13-8-14(19)10-20-9-13/h4-10,12H,3,11H2,1-2H3,(H,21,22)/t12-/m0/s1.
What are the key properties of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 391.27 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 2616356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).