(4-bromo-1-propan-2-ylpyrrol-2-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C13H18BrFN2O2 — CID 128988353

IUPAC(4-bromo-1-propan-2-ylpyrrol-2-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCC(C)n1cc(Br)cc1C(=O)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C13H18BrFN2O2/c1-8(2)16-5-9(14)3-12(16)13(19)17-6-10(15)4-11(17)7-18/h3,5,8,10-11,18H,4,6-7H2,1-2H3/t10-,11-/m0/s1
InChIKeyNUAGCKLQMNRXHW-QWRGUYRKSA-N
MW333.20 g/mol
LogP2.38
Rot. Bonds3

About (4-bromo-1-propan-2-ylpyrrol-2-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

(4-bromo-1-propan-2-ylpyrrol-2-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 128988353) has the molecular formula C13H18BrFN2O2 and a molecular weight of 333.20 g/mol. Its IUPAC name is (4-bromo-1-propan-2-ylpyrrol-2-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-1-propan-2-ylpyrrol-2-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID128988353
Molecular FormulaC13H18BrFN2O2
Molecular Weight333.20 g/mol
Exact Mass332.05
IUPAC Name(4-bromo-1-propan-2-ylpyrrol-2-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCC(C)n1cc(Br)cc1C(=O)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C13H18BrFN2O2/c1-8(2)16-5-9(14)3-12(16)13(19)17-6-10(15)4-11(17)7-18/h3,5,8,10-11,18H,4,6-7H2,1-2H3/t10-,11-/m0/s1
InChIKeyNUAGCKLQMNRXHW-QWRGUYRKSA-N
XLogP2.38
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-propan-2-ylpyrrol-2-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-bromo-1-propan-2-ylpyrrol-2-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 128988353) is (4-bromo-1-propan-2-ylpyrrol-2-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-bromo-1-propan-2-ylpyrrol-2-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-bromo-1-propan-2-ylpyrrol-2-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is CC(C)n1cc(Br)cc1C(=O)N1C[C@@H](F)C[C@H]1CO.
What is the InChIKey of (4-bromo-1-propan-2-ylpyrrol-2-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is NUAGCKLQMNRXHW-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H18BrFN2O2/c1-8(2)16-5-9(14)3-12(16)13(19)17-6-10(15)4-11(17)7-18/h3,5,8,10-11,18H,4,6-7H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of (4-bromo-1-propan-2-ylpyrrol-2-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(4-bromo-1-propan-2-ylpyrrol-2-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 333.20 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-propan-2-ylpyrrol-2-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 128988353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).