(2R,3S)-3-(2-bromophenyl)-2-hydroxy-2-methylpent-4-enamide

C12H14BrNO2 — CID 101340933

IUPAC(2R,3S)-3-(2-bromophenyl)-2-hydroxy-2-methylpent-4-enamide
SMILESC=C[C@@H](c1ccccc1Br)[C@@](C)(O)C(N)=O
InChIInChI=1S/C12H14BrNO2/c1-3-9(12(2,16)11(14)15)8-6-4-5-7-10(8)13/h3-7,9,16H,1H2,2H3,(H2,14,15)/t9-,12+/m0/s1
InChIKeyJMNPASTUTJXFIV-JOYOIKCWSA-N
MW284.15 g/mol
LogP1.96
Rot. Bonds4

About (2R,3S)-3-(2-bromophenyl)-2-hydroxy-2-methylpent-4-enamide

(2R,3S)-3-(2-bromophenyl)-2-hydroxy-2-methylpent-4-enamide (PubChem CID 101340933) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is (2R,3S)-3-(2-bromophenyl)-2-hydroxy-2-methylpent-4-enamide.

Molecular Properties

Compound Name(2R,3S)-3-(2-bromophenyl)-2-hydroxy-2-methylpent-4-enamide
PubChem CID101340933
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name(2R,3S)-3-(2-bromophenyl)-2-hydroxy-2-methylpent-4-enamide
SMILESC=C[C@@H](c1ccccc1Br)[C@@](C)(O)C(N)=O
InChIInChI=1S/C12H14BrNO2/c1-3-9(12(2,16)11(14)15)8-6-4-5-7-10(8)13/h3-7,9,16H,1H2,2H3,(H2,14,15)/t9-,12+/m0/s1
InChIKeyJMNPASTUTJXFIV-JOYOIKCWSA-N
XLogP1.96
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(2-bromophenyl)-2-hydroxy-2-methylpent-4-enamide?
The IUPAC name of (2R,3S)-3-(2-bromophenyl)-2-hydroxy-2-methylpent-4-enamide (CID 101340933) is (2R,3S)-3-(2-bromophenyl)-2-hydroxy-2-methylpent-4-enamide.
What is the SMILES notation for (2R,3S)-3-(2-bromophenyl)-2-hydroxy-2-methylpent-4-enamide?
The canonical SMILES for (2R,3S)-3-(2-bromophenyl)-2-hydroxy-2-methylpent-4-enamide is C=C[C@@H](c1ccccc1Br)[C@@](C)(O)C(N)=O.
What is the InChIKey of (2R,3S)-3-(2-bromophenyl)-2-hydroxy-2-methylpent-4-enamide?
The InChIKey is JMNPASTUTJXFIV-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-3-9(12(2,16)11(14)15)8-6-4-5-7-10(8)13/h3-7,9,16H,1H2,2H3,(H2,14,15)/t9-,12+/m0/s1.
What are the key properties of (2R,3S)-3-(2-bromophenyl)-2-hydroxy-2-methylpent-4-enamide?
(2R,3S)-3-(2-bromophenyl)-2-hydroxy-2-methylpent-4-enamide has a molecular weight of 284.15 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(2-bromophenyl)-2-hydroxy-2-methylpent-4-enamide is sourced from PubChem (CID 101340933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).