(2R,3R,4S)-1-[(4-chloroquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol

C15H17ClN2O3 — CID 25225120

IUPAC(2R,3R,4S)-1-[(4-chloroquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESOC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc1cccc2c(Cl)ccnc12
InChIInChI=1S/C15H17ClN2O3/c16-11-4-5-17-14-9(2-1-3-10(11)14)6-18-7-13(20)15(21)12(18)8-19/h1-5,12-13,15,19-21H,6-8H2/t12-,13+,15-/m1/s1
InChIKeyRULTZSPXXVPACP-VNHYZAJKSA-N
MW308.76 g/mol
LogP0.79
Rot. Bonds3

About (2R,3R,4S)-1-[(4-chloroquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol

(2R,3R,4S)-1-[(4-chloroquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol (PubChem CID 25225120) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.76 g/mol. Its IUPAC name is (2R,3R,4S)-1-[(4-chloroquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-1-[(4-chloroquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
PubChem CID25225120
Molecular FormulaC15H17ClN2O3
Molecular Weight308.76 g/mol
Exact Mass308.09
IUPAC Name(2R,3R,4S)-1-[(4-chloroquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESOC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc1cccc2c(Cl)ccnc12
InChIInChI=1S/C15H17ClN2O3/c16-11-4-5-17-14-9(2-1-3-10(11)14)6-18-7-13(20)15(21)12(18)8-19/h1-5,12-13,15,19-21H,6-8H2/t12-,13+,15-/m1/s1
InChIKeyRULTZSPXXVPACP-VNHYZAJKSA-N
XLogP0.79
TPSA76.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-1-[(4-chloroquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol?
The IUPAC name of (2R,3R,4S)-1-[(4-chloroquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol (CID 25225120) is (2R,3R,4S)-1-[(4-chloroquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3R,4S)-1-[(4-chloroquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2R,3R,4S)-1-[(4-chloroquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol is OC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc1cccc2c(Cl)ccnc12.
What is the InChIKey of (2R,3R,4S)-1-[(4-chloroquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol?
The InChIKey is RULTZSPXXVPACP-VNHYZAJKSA-N. The full InChI is InChI=1S/C15H17ClN2O3/c16-11-4-5-17-14-9(2-1-3-10(11)14)6-18-7-13(20)15(21)12(18)8-19/h1-5,12-13,15,19-21H,6-8H2/t12-,13+,15-/m1/s1.
What are the key properties of (2R,3R,4S)-1-[(4-chloroquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol?
(2R,3R,4S)-1-[(4-chloroquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol has a molecular weight of 308.76 g/mol, XLogP of 0.79, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-1-[(4-chloroquinolin-8-yl)methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 25225120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).