1-[(2S,4R)-2-(3-bromophenyl)-4-hydroxypyrrolidin-1-yl]ethanone

C12H14BrNO2 — CID 130363403

IUPAC1-[(2S,4R)-2-(3-bromophenyl)-4-hydroxypyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@H](O)C[C@H]1c1cccc(Br)c1
InChIInChI=1S/C12H14BrNO2/c1-8(15)14-7-11(16)6-12(14)9-3-2-4-10(13)5-9/h2-5,11-12,16H,6-7H2,1H3/t11-,12+/m1/s1
InChIKeyDXXNSJLCDNRBBE-NEPJUHHUSA-N
MW284.15 g/mol
LogP2.10
Rot. Bonds1

About 1-[(2S,4R)-2-(3-bromophenyl)-4-hydroxypyrrolidin-1-yl]ethanone

1-[(2S,4R)-2-(3-bromophenyl)-4-hydroxypyrrolidin-1-yl]ethanone (PubChem CID 130363403) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 1-[(2S,4R)-2-(3-bromophenyl)-4-hydroxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-2-(3-bromophenyl)-4-hydroxypyrrolidin-1-yl]ethanone
PubChem CID130363403
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name1-[(2S,4R)-2-(3-bromophenyl)-4-hydroxypyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@H](O)C[C@H]1c1cccc(Br)c1
InChIInChI=1S/C12H14BrNO2/c1-8(15)14-7-11(16)6-12(14)9-3-2-4-10(13)5-9/h2-5,11-12,16H,6-7H2,1H3/t11-,12+/m1/s1
InChIKeyDXXNSJLCDNRBBE-NEPJUHHUSA-N
XLogP2.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-[4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]azetidin-1-yl]ethanone
CID 128963890
tert-butyl (2R)-2-(3-bromophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate
CID 175470940
1-[2-(3-bromophenyl)pyrrolidin-1-yl]butane-1,3-dione
CID 54876524
2-(3-bromophenoxy)-1-[(2R,4R)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone
CID 97077032
(2R,4R)-4-hydroxy-N-methyl-N-propan-2-yl-2-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 124622520
(4S)-5-acetyl-4-(3-bromophenyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 132539338
[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 97159209
tert-butyl 2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate
CID 85292256
1-[(3R)-3-(3-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97092958
3,3-difluoro-1-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 129350070
[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 129372817
1-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-propylhexan-1-one
CID 129481580

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-(3-bromophenyl)-4-hydroxypyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2S,4R)-2-(3-bromophenyl)-4-hydroxypyrrolidin-1-yl]ethanone (CID 130363403) is 1-[(2S,4R)-2-(3-bromophenyl)-4-hydroxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,4R)-2-(3-bromophenyl)-4-hydroxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,4R)-2-(3-bromophenyl)-4-hydroxypyrrolidin-1-yl]ethanone is CC(=O)N1C[C@H](O)C[C@H]1c1cccc(Br)c1.
What is the InChIKey of 1-[(2S,4R)-2-(3-bromophenyl)-4-hydroxypyrrolidin-1-yl]ethanone?
The InChIKey is DXXNSJLCDNRBBE-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-8(15)14-7-11(16)6-12(14)9-3-2-4-10(13)5-9/h2-5,11-12,16H,6-7H2,1H3/t11-,12+/m1/s1.
What are the key properties of 1-[(2S,4R)-2-(3-bromophenyl)-4-hydroxypyrrolidin-1-yl]ethanone?
1-[(2S,4R)-2-(3-bromophenyl)-4-hydroxypyrrolidin-1-yl]ethanone has a molecular weight of 284.15 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-2-(3-bromophenyl)-4-hydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 130363403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).