(3R,4R,5R)-3,4-dihydroxy-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-1-methylpyrrolidin-2-one

C14H20N2O4 — CID 24832046

IUPAC(3R,4R,5R)-3,4-dihydroxy-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-1-methylpyrrolidin-2-one
SMILESCN1C(=O)[C@H](O)[C@H](O)[C@H]1CN[C@@H](CO)c1ccccc1
InChIInChI=1S/C14H20N2O4/c1-16-11(12(18)13(19)14(16)20)7-15-10(8-17)9-5-3-2-4-6-9/h2-6,10-13,15,17-19H,7-8H2,1H3/t10-,11+,12+,13+/m0/s1
InChIKeyDNDCXXSXVWBCJF-UMSGYPCISA-N
MW280.32 g/mol
LogP-1.13
Rot. Bonds5

About (3R,4R,5R)-3,4-dihydroxy-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-1-methylpyrrolidin-2-one

(3R,4R,5R)-3,4-dihydroxy-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-1-methylpyrrolidin-2-one (PubChem CID 24832046) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is (3R,4R,5R)-3,4-dihydroxy-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4R,5R)-3,4-dihydroxy-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-1-methylpyrrolidin-2-one
PubChem CID24832046
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(3R,4R,5R)-3,4-dihydroxy-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-1-methylpyrrolidin-2-one
SMILESCN1C(=O)[C@H](O)[C@H](O)[C@H]1CN[C@@H](CO)c1ccccc1
InChIInChI=1S/C14H20N2O4/c1-16-11(12(18)13(19)14(16)20)7-15-10(8-17)9-5-3-2-4-6-9/h2-6,10-13,15,17-19H,7-8H2,1H3/t10-,11+,12+,13+/m0/s1
InChIKeyDNDCXXSXVWBCJF-UMSGYPCISA-N
XLogP-1.13
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 5-1.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-3,4-dihydroxy-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-1-methylpyrrolidin-2-one?
The IUPAC name of (3R,4R,5R)-3,4-dihydroxy-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-1-methylpyrrolidin-2-one (CID 24832046) is (3R,4R,5R)-3,4-dihydroxy-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3R,4R,5R)-3,4-dihydroxy-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-1-methylpyrrolidin-2-one?
The canonical SMILES for (3R,4R,5R)-3,4-dihydroxy-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-1-methylpyrrolidin-2-one is CN1C(=O)[C@H](O)[C@H](O)[C@H]1CN[C@@H](CO)c1ccccc1.
What is the InChIKey of (3R,4R,5R)-3,4-dihydroxy-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-1-methylpyrrolidin-2-one?
The InChIKey is DNDCXXSXVWBCJF-UMSGYPCISA-N. The full InChI is InChI=1S/C14H20N2O4/c1-16-11(12(18)13(19)14(16)20)7-15-10(8-17)9-5-3-2-4-6-9/h2-6,10-13,15,17-19H,7-8H2,1H3/t10-,11+,12+,13+/m0/s1.
What are the key properties of (3R,4R,5R)-3,4-dihydroxy-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-1-methylpyrrolidin-2-one?
(3R,4R,5R)-3,4-dihydroxy-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-1-methylpyrrolidin-2-one has a molecular weight of 280.32 g/mol, XLogP of -1.13, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-3,4-dihydroxy-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 24832046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).