(4-bromo-2-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone

C13H15BrFNO3 — CID 128985553

IUPAC(4-bromo-2-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
SMILESCO[C@H]1C[C@@H](CO)N(C(=O)c2ccc(Br)cc2F)C1
InChIInChI=1S/C13H15BrFNO3/c1-19-10-5-9(7-17)16(6-10)13(18)11-3-2-8(14)4-12(11)15/h2-4,9-10,17H,5-7H2,1H3/t9-,10-/m0/s1
InChIKeyRMKLLTZCESWNSY-UWVGGRQHSA-N
MW332.17 g/mol
LogP1.81
Rot. Bonds3

About (4-bromo-2-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone

(4-bromo-2-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone (PubChem CID 128985553) has the molecular formula C13H15BrFNO3 and a molecular weight of 332.17 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
PubChem CID128985553
Molecular FormulaC13H15BrFNO3
Molecular Weight332.17 g/mol
Exact Mass331.02
IUPAC Name(4-bromo-2-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
SMILESCO[C@H]1C[C@@H](CO)N(C(=O)c2ccc(Br)cc2F)C1
InChIInChI=1S/C13H15BrFNO3/c1-19-10-5-9(7-17)16(6-10)13(18)11-3-2-8(14)4-12(11)15/h2-4,9-10,17H,5-7H2,1H3/t9-,10-/m0/s1
InChIKeyRMKLLTZCESWNSY-UWVGGRQHSA-N
XLogP1.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,4,5-trifluorophenyl)methanone
CID 128971128
[2-fluoro-4-(4-fluorophenyl)phenyl]-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128985164
[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 128985419
(2-bromo-4-chlorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128984756
(4-fluoronaphthalen-1-yl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128990385
(2-chloro-4-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128985191
(2-chloro-4,5-difluorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128990376
(2-chloro-3-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128985611
(2-bromofuran-3-yl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128985269
(4-bromo-3-chlorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128984758
(2-fluoro-4-pyrimidin-5-ylphenyl)-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 128983154
2-(2,4-difluorophenyl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone
CID 128984802

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone?
The IUPAC name of (4-bromo-2-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone (CID 128985553) is (4-bromo-2-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-bromo-2-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone?
The canonical SMILES for (4-bromo-2-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone is CO[C@H]1C[C@@H](CO)N(C(=O)c2ccc(Br)cc2F)C1.
What is the InChIKey of (4-bromo-2-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone?
The InChIKey is RMKLLTZCESWNSY-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H15BrFNO3/c1-19-10-5-9(7-17)16(6-10)13(18)11-3-2-8(14)4-12(11)15/h2-4,9-10,17H,5-7H2,1H3/t9-,10-/m0/s1.
What are the key properties of (4-bromo-2-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone?
(4-bromo-2-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone has a molecular weight of 332.17 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 128985553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).