2-[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one

C15H20BrNO3 — CID 102949129

IUPAC2-[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(Oc1cc(Br)ccc1[C@H](C)O)C(=O)N1CCCC1
InChIInChI=1S/C15H20BrNO3/c1-10(18)13-6-5-12(16)9-14(13)20-11(2)15(19)17-7-3-4-8-17/h5-6,9-11,18H,3-4,7-8H2,1-2H3/t10-,11?/m0/s1
InChIKeyVAVZZJGJIAZCPI-VUWPPUDQSA-N
MW342.23 g/mol
LogP2.89
Rot. Bonds4

About 2-[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one

2-[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 102949129) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 2-[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID102949129
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name2-[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(Oc1cc(Br)ccc1[C@H](C)O)C(=O)N1CCCC1
InChIInChI=1S/C15H20BrNO3/c1-10(18)13-6-5-12(16)9-14(13)20-11(2)15(19)17-7-3-4-8-17/h5-6,9-11,18H,3-4,7-8H2,1-2H3/t10-,11?/m0/s1
InChIKeyVAVZZJGJIAZCPI-VUWPPUDQSA-N
XLogP2.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]-1-piperidin-1-ylpropan-1-one
CID 78934249
2-[5-fluoro-2-(1-hydroxyethyl)phenoxy]-1-piperidin-1-ylpropan-1-one
CID 63067677
1-(azepan-1-yl)-2-(5-bromo-2-fluorophenoxy)propan-1-one
CID 115918466
2-[2-[(1S)-1-hydroxyethyl]phenoxy]-1-piperidin-1-ylpropan-1-one
CID 78931197
1-(azepan-1-yl)-2-[2-[(1R)-1-hydroxyethyl]phenoxy]propan-1-one
CID 63364988
1-(azepan-1-yl)-2-[5-bromo-2-(1-hydroxyethyl)phenoxy]ethanone
CID 102948266
(2R)-2-(6-bromonaphthalen-2-yl)oxy-1-piperidin-1-ylpropan-1-one
CID 7916276
2-[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 107720649
2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-1-piperidin-1-ylpropan-1-one
CID 78947051
1-(azepan-1-yl)-2-(5-bromo-2,3-difluorophenoxy)propan-1-one
CID 107098795
(2R)-2-(2-bromophenoxy)-1-piperidin-1-ylpropan-1-one
CID 28825799
(2R)-2-[4-(4-bromophenyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 8587224

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one (CID 102949129) is 2-[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one is CC(Oc1cc(Br)ccc1[C@H](C)O)C(=O)N1CCCC1.
What is the InChIKey of 2-[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is VAVZZJGJIAZCPI-VUWPPUDQSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-10(18)13-6-5-12(16)9-14(13)20-11(2)15(19)17-7-3-4-8-17/h5-6,9-11,18H,3-4,7-8H2,1-2H3/t10-,11?/m0/s1.
What are the key properties of 2-[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one?
2-[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 342.23 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 102949129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).