(2R,3R,4S)-2-(hydroxymethyl)-1-(quinolin-2-ylmethyl)pyrrolidine-3,4-diol

C15H18N2O3 — CID 44568593

IUPAC(2R,3R,4S)-2-(hydroxymethyl)-1-(quinolin-2-ylmethyl)pyrrolidine-3,4-diol
SMILESOC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc1ccc2ccccc2n1
InChIInChI=1S/C15H18N2O3/c18-9-13-15(20)14(19)8-17(13)7-11-6-5-10-3-1-2-4-12(10)16-11/h1-6,13-15,18-20H,7-9H2/t13-,14+,15-/m1/s1
InChIKeyXSBWIEPEAWSJMA-QLFBSQMISA-N
MW274.32 g/mol
LogP0.13
Rot. Bonds3

About (2R,3R,4S)-2-(hydroxymethyl)-1-(quinolin-2-ylmethyl)pyrrolidine-3,4-diol

(2R,3R,4S)-2-(hydroxymethyl)-1-(quinolin-2-ylmethyl)pyrrolidine-3,4-diol (PubChem CID 44568593) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (2R,3R,4S)-2-(hydroxymethyl)-1-(quinolin-2-ylmethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-2-(hydroxymethyl)-1-(quinolin-2-ylmethyl)pyrrolidine-3,4-diol
PubChem CID44568593
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(2R,3R,4S)-2-(hydroxymethyl)-1-(quinolin-2-ylmethyl)pyrrolidine-3,4-diol
SMILESOC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc1ccc2ccccc2n1
InChIInChI=1S/C15H18N2O3/c18-9-13-15(20)14(19)8-17(13)7-11-6-5-10-3-1-2-4-12(10)16-11/h1-6,13-15,18-20H,7-9H2/t13-,14+,15-/m1/s1
InChIKeyXSBWIEPEAWSJMA-QLFBSQMISA-N
XLogP0.13
TPSA76.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-(hydroxymethyl)-1-(quinolin-2-ylmethyl)pyrrolidine-3,4-diol?
The IUPAC name of (2R,3R,4S)-2-(hydroxymethyl)-1-(quinolin-2-ylmethyl)pyrrolidine-3,4-diol (CID 44568593) is (2R,3R,4S)-2-(hydroxymethyl)-1-(quinolin-2-ylmethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3R,4S)-2-(hydroxymethyl)-1-(quinolin-2-ylmethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2R,3R,4S)-2-(hydroxymethyl)-1-(quinolin-2-ylmethyl)pyrrolidine-3,4-diol is OC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc1ccc2ccccc2n1.
What is the InChIKey of (2R,3R,4S)-2-(hydroxymethyl)-1-(quinolin-2-ylmethyl)pyrrolidine-3,4-diol?
The InChIKey is XSBWIEPEAWSJMA-QLFBSQMISA-N. The full InChI is InChI=1S/C15H18N2O3/c18-9-13-15(20)14(19)8-17(13)7-11-6-5-10-3-1-2-4-12(10)16-11/h1-6,13-15,18-20H,7-9H2/t13-,14+,15-/m1/s1.
What are the key properties of (2R,3R,4S)-2-(hydroxymethyl)-1-(quinolin-2-ylmethyl)pyrrolidine-3,4-diol?
(2R,3R,4S)-2-(hydroxymethyl)-1-(quinolin-2-ylmethyl)pyrrolidine-3,4-diol has a molecular weight of 274.32 g/mol, XLogP of 0.13, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-(hydroxymethyl)-1-(quinolin-2-ylmethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 44568593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).