[(2S,4S)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-4-hydroxypyrrolidin-1-yl]-phenylmethanone

C18H18BrNO3 — CID 129115637

IUPAC[(2S,4S)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-4-hydroxypyrrolidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1C[C@@H](O)C[C@H]1[C@H](O)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrNO3/c19-14-8-6-12(7-9-14)17(22)16-10-15(21)11-20(16)18(23)13-4-2-1-3-5-13/h1-9,15-17,21-22H,10-11H2/t15-,16-,17+/m0/s1
InChIKeyBHMYTSSWLKNZOH-YESZJQIVSA-N
MW376.25 g/mol
LogP2.76
Rot. Bonds3

About [(2S,4S)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-4-hydroxypyrrolidin-1-yl]-phenylmethanone

[(2S,4S)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-4-hydroxypyrrolidin-1-yl]-phenylmethanone (PubChem CID 129115637) has the molecular formula C18H18BrNO3 and a molecular weight of 376.25 g/mol. Its IUPAC name is [(2S,4S)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-4-hydroxypyrrolidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S,4S)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-4-hydroxypyrrolidin-1-yl]-phenylmethanone
PubChem CID129115637
Molecular FormulaC18H18BrNO3
Molecular Weight376.25 g/mol
Exact Mass375.05
IUPAC Name[(2S,4S)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-4-hydroxypyrrolidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1C[C@@H](O)C[C@H]1[C@H](O)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrNO3/c19-14-8-6-12(7-9-14)17(22)16-10-15(21)11-20(16)18(23)13-4-2-1-3-5-13/h1-9,15-17,21-22H,10-11H2/t15-,16-,17+/m0/s1
InChIKeyBHMYTSSWLKNZOH-YESZJQIVSA-N
XLogP2.76
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-4-hydroxypyrrolidin-1-yl]-phenylmethanone?
The IUPAC name of [(2S,4S)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-4-hydroxypyrrolidin-1-yl]-phenylmethanone (CID 129115637) is [(2S,4S)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-4-hydroxypyrrolidin-1-yl]-phenylmethanone.
What is the SMILES notation for [(2S,4S)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-4-hydroxypyrrolidin-1-yl]-phenylmethanone?
The canonical SMILES for [(2S,4S)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-4-hydroxypyrrolidin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1C[C@@H](O)C[C@H]1[C@H](O)c1ccc(Br)cc1.
What is the InChIKey of [(2S,4S)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-4-hydroxypyrrolidin-1-yl]-phenylmethanone?
The InChIKey is BHMYTSSWLKNZOH-YESZJQIVSA-N. The full InChI is InChI=1S/C18H18BrNO3/c19-14-8-6-12(7-9-14)17(22)16-10-15(21)11-20(16)18(23)13-4-2-1-3-5-13/h1-9,15-17,21-22H,10-11H2/t15-,16-,17+/m0/s1.
What are the key properties of [(2S,4S)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-4-hydroxypyrrolidin-1-yl]-phenylmethanone?
[(2S,4S)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-4-hydroxypyrrolidin-1-yl]-phenylmethanone has a molecular weight of 376.25 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-4-hydroxypyrrolidin-1-yl]-phenylmethanone is sourced from PubChem (CID 129115637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).