(2S,3S,4R,5R)-2-(4-aminonaphthalen-1-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol

C15H18N2O3 — CID 165342730

IUPAC(2S,3S,4R,5R)-2-(4-aminonaphthalen-1-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESNc1ccc([C@@H]2N[C@H](CO)[C@@H](O)[C@H]2O)c2ccccc12
InChIInChI=1S/C15H18N2O3/c16-11-6-5-10(8-3-1-2-4-9(8)11)13-15(20)14(19)12(7-18)17-13/h1-6,12-15,17-20H,7,16H2/t12-,13+,14-,15+/m1/s1
InChIKeyLTOACBHWPDVJOV-BARDWOONSA-N
MW274.32 g/mol
LogP0.15
Rot. Bonds2

About (2S,3S,4R,5R)-2-(4-aminonaphthalen-1-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol

(2S,3S,4R,5R)-2-(4-aminonaphthalen-1-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol (PubChem CID 165342730) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-(4-aminonaphthalen-1-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-(4-aminonaphthalen-1-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
PubChem CID165342730
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(2S,3S,4R,5R)-2-(4-aminonaphthalen-1-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESNc1ccc([C@@H]2N[C@H](CO)[C@@H](O)[C@H]2O)c2ccccc12
InChIInChI=1S/C15H18N2O3/c16-11-6-5-10(8-3-1-2-4-9(8)11)13-15(20)14(19)12(7-18)17-13/h1-6,12-15,17-20H,7,16H2/t12-,13+,14-,15+/m1/s1
InChIKeyLTOACBHWPDVJOV-BARDWOONSA-N
XLogP0.15
TPSA98.74 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-(4-aminonaphthalen-1-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The IUPAC name of (2S,3S,4R,5R)-2-(4-aminonaphthalen-1-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol (CID 165342730) is (2S,3S,4R,5R)-2-(4-aminonaphthalen-1-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5R)-2-(4-aminonaphthalen-1-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R)-2-(4-aminonaphthalen-1-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol is Nc1ccc([C@@H]2N[C@H](CO)[C@@H](O)[C@H]2O)c2ccccc12.
What is the InChIKey of (2S,3S,4R,5R)-2-(4-aminonaphthalen-1-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The InChIKey is LTOACBHWPDVJOV-BARDWOONSA-N. The full InChI is InChI=1S/C15H18N2O3/c16-11-6-5-10(8-3-1-2-4-9(8)11)13-15(20)14(19)12(7-18)17-13/h1-6,12-15,17-20H,7,16H2/t12-,13+,14-,15+/m1/s1.
What are the key properties of (2S,3S,4R,5R)-2-(4-aminonaphthalen-1-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol?
(2S,3S,4R,5R)-2-(4-aminonaphthalen-1-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol has a molecular weight of 274.32 g/mol, XLogP of 0.15, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-(4-aminonaphthalen-1-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 165342730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).