(3R,4R)-4-[4-(2-cyanoethoxy)phenyl]-3,4-dihydroxybutanenitrile

C13H14N2O3 — CID 163005368

IUPAC(3R,4R)-4-[4-(2-cyanoethoxy)phenyl]-3,4-dihydroxybutanenitrile
SMILESN#CCCOc1ccc([C@@H](O)[C@H](O)CC#N)cc1
InChIInChI=1S/C13H14N2O3/c14-7-1-9-18-11-4-2-10(3-5-11)13(17)12(16)6-8-15/h2-5,12-13,16-17H,1,6,9H2/t12-,13-/m1/s1
InChIKeyJYKAXUOTCMVBDT-CHWSQXEVSA-N
MW246.27 g/mol
LogP1.29
Rot. Bonds6

About (3R,4R)-4-[4-(2-cyanoethoxy)phenyl]-3,4-dihydroxybutanenitrile

(3R,4R)-4-[4-(2-cyanoethoxy)phenyl]-3,4-dihydroxybutanenitrile (PubChem CID 163005368) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is (3R,4R)-4-[4-(2-cyanoethoxy)phenyl]-3,4-dihydroxybutanenitrile.

Molecular Properties

Compound Name(3R,4R)-4-[4-(2-cyanoethoxy)phenyl]-3,4-dihydroxybutanenitrile
PubChem CID163005368
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name(3R,4R)-4-[4-(2-cyanoethoxy)phenyl]-3,4-dihydroxybutanenitrile
SMILESN#CCCOc1ccc([C@@H](O)[C@H](O)CC#N)cc1
InChIInChI=1S/C13H14N2O3/c14-7-1-9-18-11-4-2-10(3-5-11)13(17)12(16)6-8-15/h2-5,12-13,16-17H,1,6,9H2/t12-,13-/m1/s1
InChIKeyJYKAXUOTCMVBDT-CHWSQXEVSA-N
XLogP1.29
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,4R)-4-[4-(2-cyanoethoxy)phenyl]-3,4-dihydroxybutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[4-(2-cyanoethoxy)phenyl]-3,4-dihydroxybutanenitrile?
The IUPAC name of (3R,4R)-4-[4-(2-cyanoethoxy)phenyl]-3,4-dihydroxybutanenitrile (CID 163005368) is (3R,4R)-4-[4-(2-cyanoethoxy)phenyl]-3,4-dihydroxybutanenitrile.
What is the SMILES notation for (3R,4R)-4-[4-(2-cyanoethoxy)phenyl]-3,4-dihydroxybutanenitrile?
The canonical SMILES for (3R,4R)-4-[4-(2-cyanoethoxy)phenyl]-3,4-dihydroxybutanenitrile is N#CCCOc1ccc([C@@H](O)[C@H](O)CC#N)cc1.
What is the InChIKey of (3R,4R)-4-[4-(2-cyanoethoxy)phenyl]-3,4-dihydroxybutanenitrile?
The InChIKey is JYKAXUOTCMVBDT-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H14N2O3/c14-7-1-9-18-11-4-2-10(3-5-11)13(17)12(16)6-8-15/h2-5,12-13,16-17H,1,6,9H2/t12-,13-/m1/s1.
What are the key properties of (3R,4R)-4-[4-(2-cyanoethoxy)phenyl]-3,4-dihydroxybutanenitrile?
(3R,4R)-4-[4-(2-cyanoethoxy)phenyl]-3,4-dihydroxybutanenitrile has a molecular weight of 246.27 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[4-(2-cyanoethoxy)phenyl]-3,4-dihydroxybutanenitrile is sourced from PubChem (CID 163005368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).