(4R,5S)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one

C12H14N2O3 — CID 95450321

IUPAC(4R,5S)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
SMILESN[C@@H]1CC(=O)N[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H14N2O3/c13-8-6-11(15)14-12(8)7-1-2-9-10(5-7)17-4-3-16-9/h1-2,5,8,12H,3-4,6,13H2,(H,14,15)/t8-,12+/m1/s1
InChIKeyBIOKXHSODVPINM-PELKAZGASA-N
MW234.25 g/mol
LogP0.35
Rot. Bonds1

About (4R,5S)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one

(4R,5S)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one (PubChem CID 95450321) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is (4R,5S)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
PubChem CID95450321
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name(4R,5S)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
SMILESN[C@@H]1CC(=O)N[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H14N2O3/c13-8-6-11(15)14-12(8)7-1-2-9-10(5-7)17-4-3-16-9/h1-2,5,8,12H,3-4,6,13H2,(H,14,15)/t8-,12+/m1/s1
InChIKeyBIOKXHSODVPINM-PELKAZGASA-N
XLogP0.35
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4R,5S)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one 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 (4R,5S)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one?
The IUPAC name of (4R,5S)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one (CID 95450321) is (4R,5S)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one.
What is the SMILES notation for (4R,5S)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one?
The canonical SMILES for (4R,5S)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one is N[C@@H]1CC(=O)N[C@H]1c1ccc2c(c1)OCCO2.
What is the InChIKey of (4R,5S)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one?
The InChIKey is BIOKXHSODVPINM-PELKAZGASA-N. The full InChI is InChI=1S/C12H14N2O3/c13-8-6-11(15)14-12(8)7-1-2-9-10(5-7)17-4-3-16-9/h1-2,5,8,12H,3-4,6,13H2,(H,14,15)/t8-,12+/m1/s1.
What are the key properties of (4R,5S)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one?
(4R,5S)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one has a molecular weight of 234.25 g/mol, XLogP of 0.35, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one is sourced from PubChem (CID 95450321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).