(3S)-3-(dibenzylamino)-1-prop-2-ynylpyrrolidine-2,5-dione

C21H20N2O2 — CID 177439034

IUPAC(3S)-3-(dibenzylamino)-1-prop-2-ynylpyrrolidine-2,5-dione
SMILESC#CCN1C(=O)C[C@H](N(Cc2ccccc2)Cc2ccccc2)C1=O
InChIInChI=1S/C21H20N2O2/c1-2-13-23-20(24)14-19(21(23)25)22(15-17-9-5-3-6-10-17)16-18-11-7-4-8-12-18/h1,3-12,19H,13-16H2/t19-/m0/s1
InChIKeyVBTUKXHLRGITDT-IBGZPJMESA-N
MW332.40 g/mol
LogP2.45
Rot. Bonds6

About (3S)-3-(dibenzylamino)-1-prop-2-ynylpyrrolidine-2,5-dione

(3S)-3-(dibenzylamino)-1-prop-2-ynylpyrrolidine-2,5-dione (PubChem CID 177439034) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is (3S)-3-(dibenzylamino)-1-prop-2-ynylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(dibenzylamino)-1-prop-2-ynylpyrrolidine-2,5-dione
PubChem CID177439034
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name(3S)-3-(dibenzylamino)-1-prop-2-ynylpyrrolidine-2,5-dione
SMILESC#CCN1C(=O)C[C@H](N(Cc2ccccc2)Cc2ccccc2)C1=O
InChIInChI=1S/C21H20N2O2/c1-2-13-23-20(24)14-19(21(23)25)22(15-17-9-5-3-6-10-17)16-18-11-7-4-8-12-18/h1,3-12,19H,13-16H2/t19-/m0/s1
InChIKeyVBTUKXHLRGITDT-IBGZPJMESA-N
XLogP2.45
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(dibenzylamino)-1-prop-2-ynylpyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-(dibenzylamino)-1-prop-2-ynylpyrrolidine-2,5-dione (CID 177439034) is (3S)-3-(dibenzylamino)-1-prop-2-ynylpyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-(dibenzylamino)-1-prop-2-ynylpyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-(dibenzylamino)-1-prop-2-ynylpyrrolidine-2,5-dione is C#CCN1C(=O)C[C@H](N(Cc2ccccc2)Cc2ccccc2)C1=O.
What is the InChIKey of (3S)-3-(dibenzylamino)-1-prop-2-ynylpyrrolidine-2,5-dione?
The InChIKey is VBTUKXHLRGITDT-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20N2O2/c1-2-13-23-20(24)14-19(21(23)25)22(15-17-9-5-3-6-10-17)16-18-11-7-4-8-12-18/h1,3-12,19H,13-16H2/t19-/m0/s1.
What are the key properties of (3S)-3-(dibenzylamino)-1-prop-2-ynylpyrrolidine-2,5-dione?
(3S)-3-(dibenzylamino)-1-prop-2-ynylpyrrolidine-2,5-dione has a molecular weight of 332.40 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(dibenzylamino)-1-prop-2-ynylpyrrolidine-2,5-dione is sourced from PubChem (CID 177439034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).