(3E)-3-[(2S)-2-(dibenzylamino)propylidene]oxolan-2-one

C21H23NO2 — CID 10758128

IUPAC(3E)-3-[(2S)-2-(dibenzylamino)propylidene]oxolan-2-one
SMILESC[C@@H](/C=C1\CCOC1=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H23NO2/c1-17(14-20-12-13-24-21(20)23)22(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-11,14,17H,12-13,15-16H2,1H3/b20-14+/t17-/m0/s1
InChIKeyROMINAHXYXKDCU-TYSUYXETSA-N
MW321.42 g/mol
LogP3.95
Rot. Bonds6

About (3E)-3-[(2S)-2-(dibenzylamino)propylidene]oxolan-2-one

(3E)-3-[(2S)-2-(dibenzylamino)propylidene]oxolan-2-one (PubChem CID 10758128) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (3E)-3-[(2S)-2-(dibenzylamino)propylidene]oxolan-2-one.

Molecular Properties

Compound Name(3E)-3-[(2S)-2-(dibenzylamino)propylidene]oxolan-2-one
PubChem CID10758128
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name(3E)-3-[(2S)-2-(dibenzylamino)propylidene]oxolan-2-one
SMILESC[C@@H](/C=C1\CCOC1=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H23NO2/c1-17(14-20-12-13-24-21(20)23)22(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-11,14,17H,12-13,15-16H2,1H3/b20-14+/t17-/m0/s1
InChIKeyROMINAHXYXKDCU-TYSUYXETSA-N
XLogP3.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3E)-3-[(2S)-2-(dibenzylamino)propylidene]oxolan-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 (3E)-3-[(2S)-2-(dibenzylamino)propylidene]oxolan-2-one?
The IUPAC name of (3E)-3-[(2S)-2-(dibenzylamino)propylidene]oxolan-2-one (CID 10758128) is (3E)-3-[(2S)-2-(dibenzylamino)propylidene]oxolan-2-one.
What is the SMILES notation for (3E)-3-[(2S)-2-(dibenzylamino)propylidene]oxolan-2-one?
The canonical SMILES for (3E)-3-[(2S)-2-(dibenzylamino)propylidene]oxolan-2-one is C[C@@H](/C=C1\CCOC1=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (3E)-3-[(2S)-2-(dibenzylamino)propylidene]oxolan-2-one?
The InChIKey is ROMINAHXYXKDCU-TYSUYXETSA-N. The full InChI is InChI=1S/C21H23NO2/c1-17(14-20-12-13-24-21(20)23)22(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-11,14,17H,12-13,15-16H2,1H3/b20-14+/t17-/m0/s1.
What are the key properties of (3E)-3-[(2S)-2-(dibenzylamino)propylidene]oxolan-2-one?
(3E)-3-[(2S)-2-(dibenzylamino)propylidene]oxolan-2-one has a molecular weight of 321.42 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2S)-2-(dibenzylamino)propylidene]oxolan-2-one is sourced from PubChem (CID 10758128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).