(3S)-3-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile

C20H25N3O4 — CID 77106327

IUPAC(3S)-3-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile
SMILESN#Cc1cccc2c1O[C@@H](CN1CCC(CCN3CCOC3=O)CC1)CO2
InChIInChI=1S/C20H25N3O4/c21-12-16-2-1-3-18-19(16)27-17(14-26-18)13-22-7-4-15(5-8-22)6-9-23-10-11-25-20(23)24/h1-3,15,17H,4-11,13-14H2/t17-/m0/s1
InChIKeyARDCGRVBGHODQZ-KRWDZBQOSA-N
MW371.44 g/mol
LogP2.25
Rot. Bonds5

About (3S)-3-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile

(3S)-3-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile (PubChem CID 77106327) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is (3S)-3-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile.

Molecular Properties

Compound Name(3S)-3-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile
PubChem CID77106327
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name(3S)-3-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile
SMILESN#Cc1cccc2c1O[C@@H](CN1CCC(CCN3CCOC3=O)CC1)CO2
InChIInChI=1S/C20H25N3O4/c21-12-16-2-1-3-18-19(16)27-17(14-26-18)13-22-7-4-15(5-8-22)6-9-23-10-11-25-20(23)24/h1-3,15,17H,4-11,13-14H2/t17-/m0/s1
InChIKeyARDCGRVBGHODQZ-KRWDZBQOSA-N
XLogP2.25
TPSA75.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile 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 (3S)-3-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile?
The IUPAC name of (3S)-3-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile (CID 77106327) is (3S)-3-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile.
What is the SMILES notation for (3S)-3-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile?
The canonical SMILES for (3S)-3-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile is N#Cc1cccc2c1O[C@@H](CN1CCC(CCN3CCOC3=O)CC1)CO2.
What is the InChIKey of (3S)-3-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile?
The InChIKey is ARDCGRVBGHODQZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N3O4/c21-12-16-2-1-3-18-19(16)27-17(14-26-18)13-22-7-4-15(5-8-22)6-9-23-10-11-25-20(23)24/h1-3,15,17H,4-11,13-14H2/t17-/m0/s1.
What are the key properties of (3S)-3-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile?
(3S)-3-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile has a molecular weight of 371.44 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]piperidin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile is sourced from PubChem (CID 77106327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).