(4-amino-3-bromophenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone

C11H13BrN2O3 — CID 107220786

IUPAC(4-amino-3-bromophenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
SMILESNc1ccc(C(=O)N2C[C@@H](O)[C@@H](O)C2)cc1Br
InChIInChI=1S/C11H13BrN2O3/c12-7-3-6(1-2-8(7)13)11(17)14-4-9(15)10(16)5-14/h1-3,9-10,15-16H,4-5,13H2/t9-,10+
InChIKeyJEGLOZVLHQMHPP-AOOOYVTPSA-N
MW301.14 g/mol
LogP0.21
Rot. Bonds1

About (4-amino-3-bromophenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone

(4-amino-3-bromophenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone (PubChem CID 107220786) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is (4-amino-3-bromophenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-amino-3-bromophenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
PubChem CID107220786
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC Name(4-amino-3-bromophenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
SMILESNc1ccc(C(=O)N2C[C@@H](O)[C@@H](O)C2)cc1Br
InChIInChI=1S/C11H13BrN2O3/c12-7-3-6(1-2-8(7)13)11(17)14-4-9(15)10(16)5-14/h1-3,9-10,15-16H,4-5,13H2/t9-,10+
InChIKeyJEGLOZVLHQMHPP-AOOOYVTPSA-N
XLogP0.21
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(4-amino-3-bromophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 79181385
(4-amino-3-bromophenyl)-pyrrolidin-1-ylmethanone
CID 54850336
(3-bromo-4-chlorophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 107989730
[4-amino-3-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106673725
(4-amino-3-bromophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103495489
(4-amino-3-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106673724
(4-amino-3-bromophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835796
(4-amino-3-bromophenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114776793
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(3-amino-4-bromophenyl)methanone
CID 115558697
(4-amino-3-bromophenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone
CID 107219981
(3-amino-4-bromophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530150
(4-amino-3-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114460020

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-bromophenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone?
The IUPAC name of (4-amino-3-bromophenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone (CID 107220786) is (4-amino-3-bromophenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-amino-3-bromophenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for (4-amino-3-bromophenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone is Nc1ccc(C(=O)N2C[C@@H](O)[C@@H](O)C2)cc1Br.
What is the InChIKey of (4-amino-3-bromophenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone?
The InChIKey is JEGLOZVLHQMHPP-AOOOYVTPSA-N. The full InChI is InChI=1S/C11H13BrN2O3/c12-7-3-6(1-2-8(7)13)11(17)14-4-9(15)10(16)5-14/h1-3,9-10,15-16H,4-5,13H2/t9-,10+.
What are the key properties of (4-amino-3-bromophenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone?
(4-amino-3-bromophenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone has a molecular weight of 301.14 g/mol, XLogP of 0.21, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-bromophenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 107220786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).