(5-bromo-2-hydroxyphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C12H14BrNO3 — CID 104955443

IUPAC(5-bromo-2-hydroxyphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Br)ccc1O)N1CCC[C@H]1CO
InChIInChI=1S/C12H14BrNO3/c13-8-3-4-11(16)10(6-8)12(17)14-5-1-2-9(14)7-15/h3-4,6,9,15-16H,1-2,5,7H2/t9-/m0/s1
InChIKeyREPYOPBIRWGDPR-VIFPVBQESA-N
MW300.15 g/mol
LogP1.75
Rot. Bonds2

About (5-bromo-2-hydroxyphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

(5-bromo-2-hydroxyphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 104955443) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is (5-bromo-2-hydroxyphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2-hydroxyphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID104955443
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name(5-bromo-2-hydroxyphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Br)ccc1O)N1CCC[C@H]1CO
InChIInChI=1S/C12H14BrNO3/c13-8-3-4-11(16)10(6-8)12(17)14-5-1-2-9(14)7-15/h3-4,6,9,15-16H,1-2,5,7H2/t9-/m0/s1
InChIKeyREPYOPBIRWGDPR-VIFPVBQESA-N
XLogP1.75
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2,5-dibromophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104916302
(2,5-dihydroxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107722473
(5-chloro-2-hydroxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61411311
(2,4-dihydroxyphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66261819
(2,4-dihydroxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030278
1-(5-bromo-2-hydroxybenzoyl)pyrrolidine-2-carbonitrile
CID 107729572
[2-(chloromethyl)pyrrolidin-1-yl]-(2,5-dibromophenyl)methanone
CID 114375617
(4-chloro-2-hydroxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030485
(3,5-dibromophenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 103909408
(2,5-dibromothiophen-3-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104956215
(5-bromo-2-methylphenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 65309657
(2-bromo-4-chlorophenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104956228

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-hydroxyphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (5-bromo-2-hydroxyphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 104955443) is (5-bromo-2-hydroxyphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-bromo-2-hydroxyphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-bromo-2-hydroxyphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is O=C(c1cc(Br)ccc1O)N1CCC[C@H]1CO.
What is the InChIKey of (5-bromo-2-hydroxyphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is REPYOPBIRWGDPR-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14BrNO3/c13-8-3-4-11(16)10(6-8)12(17)14-5-1-2-9(14)7-15/h3-4,6,9,15-16H,1-2,5,7H2/t9-/m0/s1.
What are the key properties of (5-bromo-2-hydroxyphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(5-bromo-2-hydroxyphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 300.15 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-hydroxyphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 104955443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).