(2R,3R,4S,5R)-2-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-5-methylpyrrolidine-3,4-diol

C14H22N2O3 — CID 11963508

IUPAC(2R,3R,4S,5R)-2-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-5-methylpyrrolidine-3,4-diol
SMILESC[C@H]1N[C@H](CN[C@@H](CO)c2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H22N2O3/c1-9-13(18)14(19)11(16-9)7-15-12(8-17)10-5-3-2-4-6-10/h2-6,9,11-19H,7-8H2,1H3/t9-,11-,12+,13+,14-/m1/s1
InChIKeyKHLOMLBNZUMIHX-QKGWFMCXSA-N
MW266.34 g/mol
LogP-0.61
Rot. Bonds5

About (2R,3R,4S,5R)-2-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-5-methylpyrrolidine-3,4-diol

(2R,3R,4S,5R)-2-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-5-methylpyrrolidine-3,4-diol (PubChem CID 11963508) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-5-methylpyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-5-methylpyrrolidine-3,4-diol
PubChem CID11963508
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name(2R,3R,4S,5R)-2-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-5-methylpyrrolidine-3,4-diol
SMILESC[C@H]1N[C@H](CN[C@@H](CO)c2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H22N2O3/c1-9-13(18)14(19)11(16-9)7-15-12(8-17)10-5-3-2-4-6-10/h2-6,9,11-19H,7-8H2,1H3/t9-,11-,12+,13+,14-/m1/s1
InChIKeyKHLOMLBNZUMIHX-QKGWFMCXSA-N
XLogP-0.61
TPSA84.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 5-0.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-5-methylpyrrolidine-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-5-methylpyrrolidine-3,4-diol (CID 11963508) is (2R,3R,4S,5R)-2-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-5-methylpyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-5-methylpyrrolidine-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-5-methylpyrrolidine-3,4-diol is C[C@H]1N[C@H](CN[C@@H](CO)c2ccccc2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-5-methylpyrrolidine-3,4-diol?
The InChIKey is KHLOMLBNZUMIHX-QKGWFMCXSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-9-13(18)14(19)11(16-9)7-15-12(8-17)10-5-3-2-4-6-10/h2-6,9,11-19H,7-8H2,1H3/t9-,11-,12+,13+,14-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-5-methylpyrrolidine-3,4-diol?
(2R,3R,4S,5R)-2-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-5-methylpyrrolidine-3,4-diol has a molecular weight of 266.34 g/mol, XLogP of -0.61, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]-5-methylpyrrolidine-3,4-diol is sourced from PubChem (CID 11963508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).