(3R)-N,N-dibenzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide

C23H26N2O4S — CID 97015464

IUPAC(3R)-N,N-dibenzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C([C@@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H26N2O4S/c26-22-13-20(16-25(22)21-11-12-30(28,29)17-21)23(27)24(14-18-7-3-1-4-8-18)15-19-9-5-2-6-10-19/h1-10,20-21H,11-17H2/t20-,21-/m1/s1
InChIKeyBIAITOZDKMYQCD-NHCUHLMSSA-N
MW426.54 g/mol
LogP2.25
Rot. Bonds6

About (3R)-N,N-dibenzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide

(3R)-N,N-dibenzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 97015464) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is (3R)-N,N-dibenzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N,N-dibenzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID97015464
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name(3R)-N,N-dibenzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C([C@@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H26N2O4S/c26-22-13-20(16-25(22)21-11-12-30(28,29)17-21)23(27)24(14-18-7-3-1-4-8-18)15-19-9-5-2-6-10-19/h1-10,20-21H,11-17H2/t20-,21-/m1/s1
InChIKeyBIAITOZDKMYQCD-NHCUHLMSSA-N
XLogP2.25
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxamide
CID 51727389
1-(1,1-dioxothiolan-3-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 43066223
(3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-(N-methylanilino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 98681944
1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113184749
1-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113184750
1-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113184801
1-(1,1-dioxothian-4-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 43614759
(3S)-N-[(S)-cyclohexyl(phenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 124792699
N-(3-amino-4-methylpentyl)-1-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119658035
1-(1,1-dioxothiolan-3-yl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106903025
N-benzyl-1-(1-benzylpiperidin-4-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46110134
(4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 25354358

Frequently Asked Questions

What is the IUPAC name of (3R)-N,N-dibenzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N,N-dibenzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide (CID 97015464) is (3R)-N,N-dibenzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N,N-dibenzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N,N-dibenzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide is O=C([C@@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (3R)-N,N-dibenzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is BIAITOZDKMYQCD-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H26N2O4S/c26-22-13-20(16-25(22)21-11-12-30(28,29)17-21)23(27)24(14-18-7-3-1-4-8-18)15-19-9-5-2-6-10-19/h1-10,20-21H,11-17H2/t20-,21-/m1/s1.
What are the key properties of (3R)-N,N-dibenzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide?
(3R)-N,N-dibenzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 426.54 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N,N-dibenzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 97015464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).