(2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide

C13H14BrFN2O3 — CID 128984131

IUPAC(2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(N)=O)N(C(=O)c2ccc(F)c(Br)c2)C1
InChIInChI=1S/C13H14BrFN2O3/c1-20-8-5-11(12(16)18)17(6-8)13(19)7-2-3-10(15)9(14)4-7/h2-4,8,11H,5-6H2,1H3,(H2,16,18)/t8-,11-/m0/s1
InChIKeyQGUFWJLENWVVGV-KWQFWETISA-N
MW345.17 g/mol
LogP1.30
Rot. Bonds3

About (2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide

(2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide (PubChem CID 128984131) has the molecular formula C13H14BrFN2O3 and a molecular weight of 345.17 g/mol. Its IUPAC name is (2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide
PubChem CID128984131
Molecular FormulaC13H14BrFN2O3
Molecular Weight345.17 g/mol
Exact Mass344.02
IUPAC Name(2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(N)=O)N(C(=O)c2ccc(F)c(Br)c2)C1
InChIInChI=1S/C13H14BrFN2O3/c1-20-8-5-11(12(16)18)17(6-8)13(19)7-2-3-10(15)9(14)4-7/h2-4,8,11H,5-6H2,1H3,(H2,16,18)/t8-,11-/m0/s1
InChIKeyQGUFWJLENWVVGV-KWQFWETISA-N
XLogP1.30
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.17
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide (CID 128984131) is (2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide is CO[C@H]1C[C@@H](C(N)=O)N(C(=O)c2ccc(F)c(Br)c2)C1.
What is the InChIKey of (2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide?
The InChIKey is QGUFWJLENWVVGV-KWQFWETISA-N. The full InChI is InChI=1S/C13H14BrFN2O3/c1-20-8-5-11(12(16)18)17(6-8)13(19)7-2-3-10(15)9(14)4-7/h2-4,8,11H,5-6H2,1H3,(H2,16,18)/t8-,11-/m0/s1.
What are the key properties of (2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide?
(2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide has a molecular weight of 345.17 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 128984131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).