tert-butyl (3R)-3-[3-(5-bromopyridine-2-carbonyl)-4-chloro-2-fluorophenyl]-3-cyclopropylpropanoate

C22H22BrClFNO3 — CID 158208879

IUPACtert-butyl (3R)-3-[3-(5-bromopyridine-2-carbonyl)-4-chloro-2-fluorophenyl]-3-cyclopropylpropanoate
SMILESCC(C)(C)OC(=O)C[C@@H](c1ccc(Cl)c(C(=O)c2ccc(Br)cn2)c1F)C1CC1
InChIInChI=1S/C22H22BrClFNO3/c1-22(2,3)29-18(27)10-15(12-4-5-12)14-7-8-16(24)19(20(14)25)21(28)17-9-6-13(23)11-26-17/h6-9,11-12,15H,4-5,10H2,1-3H3/t15-/m1/s1
InChIKeyXLGIPFKJEDWZEO-OAHLLOKOSA-N
MW482.78 g/mol
LogP6.09
Rot. Bonds6

About tert-butyl (3R)-3-[3-(5-bromopyridine-2-carbonyl)-4-chloro-2-fluorophenyl]-3-cyclopropylpropanoate

tert-butyl (3R)-3-[3-(5-bromopyridine-2-carbonyl)-4-chloro-2-fluorophenyl]-3-cyclopropylpropanoate (PubChem CID 158208879) has the molecular formula C22H22BrClFNO3 and a molecular weight of 482.78 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-(5-bromopyridine-2-carbonyl)-4-chloro-2-fluorophenyl]-3-cyclopropylpropanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[3-(5-bromopyridine-2-carbonyl)-4-chloro-2-fluorophenyl]-3-cyclopropylpropanoate
PubChem CID158208879
Molecular FormulaC22H22BrClFNO3
Molecular Weight482.78 g/mol
Exact Mass481.05
IUPAC Nametert-butyl (3R)-3-[3-(5-bromopyridine-2-carbonyl)-4-chloro-2-fluorophenyl]-3-cyclopropylpropanoate
SMILESCC(C)(C)OC(=O)C[C@@H](c1ccc(Cl)c(C(=O)c2ccc(Br)cn2)c1F)C1CC1
InChIInChI=1S/C22H22BrClFNO3/c1-22(2,3)29-18(27)10-15(12-4-5-12)14-7-8-16(24)19(20(14)25)21(28)17-9-6-13(23)11-26-17/h6-9,11-12,15H,4-5,10H2,1-3H3/t15-/m1/s1
InChIKeyXLGIPFKJEDWZEO-OAHLLOKOSA-N
XLogP6.09
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.78
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-(5-bromopyridine-2-carbonyl)-4-chloro-2-fluorophenyl]-3-cyclopropylpropanoate?
The IUPAC name of tert-butyl (3R)-3-[3-(5-bromopyridine-2-carbonyl)-4-chloro-2-fluorophenyl]-3-cyclopropylpropanoate (CID 158208879) is tert-butyl (3R)-3-[3-(5-bromopyridine-2-carbonyl)-4-chloro-2-fluorophenyl]-3-cyclopropylpropanoate.
What is the SMILES notation for tert-butyl (3R)-3-[3-(5-bromopyridine-2-carbonyl)-4-chloro-2-fluorophenyl]-3-cyclopropylpropanoate?
The canonical SMILES for tert-butyl (3R)-3-[3-(5-bromopyridine-2-carbonyl)-4-chloro-2-fluorophenyl]-3-cyclopropylpropanoate is CC(C)(C)OC(=O)C[C@@H](c1ccc(Cl)c(C(=O)c2ccc(Br)cn2)c1F)C1CC1.
What is the InChIKey of tert-butyl (3R)-3-[3-(5-bromopyridine-2-carbonyl)-4-chloro-2-fluorophenyl]-3-cyclopropylpropanoate?
The InChIKey is XLGIPFKJEDWZEO-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22BrClFNO3/c1-22(2,3)29-18(27)10-15(12-4-5-12)14-7-8-16(24)19(20(14)25)21(28)17-9-6-13(23)11-26-17/h6-9,11-12,15H,4-5,10H2,1-3H3/t15-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[3-(5-bromopyridine-2-carbonyl)-4-chloro-2-fluorophenyl]-3-cyclopropylpropanoate?
tert-butyl (3R)-3-[3-(5-bromopyridine-2-carbonyl)-4-chloro-2-fluorophenyl]-3-cyclopropylpropanoate has a molecular weight of 482.78 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[3-(5-bromopyridine-2-carbonyl)-4-chloro-2-fluorophenyl]-3-cyclopropylpropanoate is sourced from PubChem (CID 158208879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).