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

C13H18N2O4 — CID 24832045

IUPAC(3R,4R,5R)-3,4-dihydroxy-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]pyrrolidin-2-one
SMILESO=C1N[C@H](CN[C@@H](CO)c2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H18N2O4/c16-7-10(8-4-2-1-3-5-8)14-6-9-11(17)12(18)13(19)15-9/h1-5,9-12,14,16-18H,6-7H2,(H,15,19)/t9-,10+,11-,12-/m1/s1
InChIKeyKRKSNZJFCXFNFF-WRWGMCAJSA-N
MW266.30 g/mol
LogP-1.47
Rot. Bonds5

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

(3R,4R,5R)-3,4-dihydroxy-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]pyrrolidin-2-one (PubChem CID 24832045) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is (3R,4R,5R)-3,4-dihydroxy-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4R,5R)-3,4-dihydroxy-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]pyrrolidin-2-one
PubChem CID24832045
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name(3R,4R,5R)-3,4-dihydroxy-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]pyrrolidin-2-one
SMILESO=C1N[C@H](CN[C@@H](CO)c2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H18N2O4/c16-7-10(8-4-2-1-3-5-8)14-6-9-11(17)12(18)13(19)15-9/h1-5,9-12,14,16-18H,6-7H2,(H,15,19)/t9-,10+,11-,12-/m1/s1
InChIKeyKRKSNZJFCXFNFF-WRWGMCAJSA-N
XLogP-1.47
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-1.47
H-Bond Donors ≤ 55
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]pyrrolidin-2-one?
The IUPAC name of (3R,4R,5R)-3,4-dihydroxy-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]pyrrolidin-2-one (CID 24832045) is (3R,4R,5R)-3,4-dihydroxy-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (3R,4R,5R)-3,4-dihydroxy-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]pyrrolidin-2-one?
The canonical SMILES for (3R,4R,5R)-3,4-dihydroxy-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]pyrrolidin-2-one is O=C1N[C@H](CN[C@@H](CO)c2ccccc2)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4R,5R)-3,4-dihydroxy-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]pyrrolidin-2-one?
The InChIKey is KRKSNZJFCXFNFF-WRWGMCAJSA-N. The full InChI is InChI=1S/C13H18N2O4/c16-7-10(8-4-2-1-3-5-8)14-6-9-11(17)12(18)13(19)15-9/h1-5,9-12,14,16-18H,6-7H2,(H,15,19)/t9-,10+,11-,12-/m1/s1.
What are the key properties of (3R,4R,5R)-3,4-dihydroxy-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]pyrrolidin-2-one?
(3R,4R,5R)-3,4-dihydroxy-5-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]pyrrolidin-2-one has a molecular weight of 266.30 g/mol, XLogP of -1.47, 5 rotatable bonds, 5 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]pyrrolidin-2-one is sourced from PubChem (CID 24832045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).