(5S)-5-[(R)-(2-bromo-4-methoxyphenyl)-hydroxymethyl]-1-methylpyrrolidin-2-one

C13H16BrNO3 — CID 24970736

IUPAC(5S)-5-[(R)-(2-bromo-4-methoxyphenyl)-hydroxymethyl]-1-methylpyrrolidin-2-one
SMILESCOc1ccc([C@@H](O)[C@@H]2CCC(=O)N2C)c(Br)c1
InChIInChI=1S/C13H16BrNO3/c1-15-11(5-6-12(15)16)13(17)9-4-3-8(18-2)7-10(9)14/h3-4,7,11,13,17H,5-6H2,1-2H3/t11-,13+/m0/s1
InChIKeyOHJGMRQBHHAOBS-WCQYABFASA-N
MW314.18 g/mol
LogP2.11
Rot. Bonds3

About (5S)-5-[(R)-(2-bromo-4-methoxyphenyl)-hydroxymethyl]-1-methylpyrrolidin-2-one

(5S)-5-[(R)-(2-bromo-4-methoxyphenyl)-hydroxymethyl]-1-methylpyrrolidin-2-one (PubChem CID 24970736) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is (5S)-5-[(R)-(2-bromo-4-methoxyphenyl)-hydroxymethyl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[(R)-(2-bromo-4-methoxyphenyl)-hydroxymethyl]-1-methylpyrrolidin-2-one
PubChem CID24970736
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name(5S)-5-[(R)-(2-bromo-4-methoxyphenyl)-hydroxymethyl]-1-methylpyrrolidin-2-one
SMILESCOc1ccc([C@@H](O)[C@@H]2CCC(=O)N2C)c(Br)c1
InChIInChI=1S/C13H16BrNO3/c1-15-11(5-6-12(15)16)13(17)9-4-3-8(18-2)7-10(9)14/h3-4,7,11,13,17H,5-6H2,1-2H3/t11-,13+/m0/s1
InChIKeyOHJGMRQBHHAOBS-WCQYABFASA-N
XLogP2.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(R)-(2-bromo-4-methoxyphenyl)-hydroxymethyl]-1-methylpyrrolidin-2-one?
The IUPAC name of (5S)-5-[(R)-(2-bromo-4-methoxyphenyl)-hydroxymethyl]-1-methylpyrrolidin-2-one (CID 24970736) is (5S)-5-[(R)-(2-bromo-4-methoxyphenyl)-hydroxymethyl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[(R)-(2-bromo-4-methoxyphenyl)-hydroxymethyl]-1-methylpyrrolidin-2-one?
The canonical SMILES for (5S)-5-[(R)-(2-bromo-4-methoxyphenyl)-hydroxymethyl]-1-methylpyrrolidin-2-one is COc1ccc([C@@H](O)[C@@H]2CCC(=O)N2C)c(Br)c1.
What is the InChIKey of (5S)-5-[(R)-(2-bromo-4-methoxyphenyl)-hydroxymethyl]-1-methylpyrrolidin-2-one?
The InChIKey is OHJGMRQBHHAOBS-WCQYABFASA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-15-11(5-6-12(15)16)13(17)9-4-3-8(18-2)7-10(9)14/h3-4,7,11,13,17H,5-6H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of (5S)-5-[(R)-(2-bromo-4-methoxyphenyl)-hydroxymethyl]-1-methylpyrrolidin-2-one?
(5S)-5-[(R)-(2-bromo-4-methoxyphenyl)-hydroxymethyl]-1-methylpyrrolidin-2-one has a molecular weight of 314.18 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(R)-(2-bromo-4-methoxyphenyl)-hydroxymethyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 24970736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).