(3S,4R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidine-3,4-diol

C10H13ClN2O2 — CID 79410495

IUPAC(3S,4R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidine-3,4-diol
SMILESO[C@@H]1CN(Cc2ccnc(Cl)c2)C[C@@H]1O
InChIInChI=1S/C10H13ClN2O2/c11-10-3-7(1-2-12-10)4-13-5-8(14)9(15)6-13/h1-3,8-9,14-15H,4-6H2/t8-,9+
InChIKeyYKQRNYAOCAXJPJ-DTORHVGOSA-N
MW228.68 g/mol
LogP0.27
Rot. Bonds2

About (3S,4R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidine-3,4-diol

(3S,4R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidine-3,4-diol (PubChem CID 79410495) has the molecular formula C10H13ClN2O2 and a molecular weight of 228.68 g/mol. Its IUPAC name is (3S,4R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(3S,4R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidine-3,4-diol
PubChem CID79410495
Molecular FormulaC10H13ClN2O2
Molecular Weight228.68 g/mol
Exact Mass228.07
IUPAC Name(3S,4R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidine-3,4-diol
SMILESO[C@@H]1CN(Cc2ccnc(Cl)c2)C[C@@H]1O
InChIInChI=1S/C10H13ClN2O2/c11-10-3-7(1-2-12-10)4-13-5-8(14)9(15)6-13/h1-3,8-9,14-15H,4-6H2/t8-,9+
InChIKeyYKQRNYAOCAXJPJ-DTORHVGOSA-N
XLogP0.27
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidine-3,4-diol?
The IUPAC name of (3S,4R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidine-3,4-diol (CID 79410495) is (3S,4R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidine-3,4-diol.
What is the SMILES notation for (3S,4R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidine-3,4-diol?
The canonical SMILES for (3S,4R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidine-3,4-diol is O[C@@H]1CN(Cc2ccnc(Cl)c2)C[C@@H]1O.
What is the InChIKey of (3S,4R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidine-3,4-diol?
The InChIKey is YKQRNYAOCAXJPJ-DTORHVGOSA-N. The full InChI is InChI=1S/C10H13ClN2O2/c11-10-3-7(1-2-12-10)4-13-5-8(14)9(15)6-13/h1-3,8-9,14-15H,4-6H2/t8-,9+.
What are the key properties of (3S,4R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidine-3,4-diol?
(3S,4R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidine-3,4-diol has a molecular weight of 228.68 g/mol, XLogP of 0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 79410495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).