N-(2-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide

C19H26N2O4S — CID 113184809

IUPACN-(2-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)(C)c1ccccc1NC(=O)C1CC(=O)N(C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C19H26N2O4S/c1-19(2,3)15-6-4-5-7-16(15)20-18(23)13-10-17(22)21(11-13)14-8-9-26(24,25)12-14/h4-7,13-14H,8-12H2,1-3H3,(H,20,23)
InChIKeyKHLNWWPCEUKZTR-UHFFFAOYSA-N
MW378.49 g/mol
LogP1.96
Rot. Bonds3

About N-(2-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide

N-(2-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 113184809) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID113184809
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC NameN-(2-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)(C)c1ccccc1NC(=O)C1CC(=O)N(C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C19H26N2O4S/c1-19(2,3)15-6-4-5-7-16(15)20-18(23)13-10-17(22)21(11-13)14-8-9-26(24,25)12-14/h4-7,13-14H,8-12H2,1-3H3,(H,20,23)
InChIKeyKHLNWWPCEUKZTR-UHFFFAOYSA-N
XLogP1.96
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113184794
1-(1,1-dioxothiolan-3-yl)-N-(2-methoxy-3-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 47043626
N-(2,4-dimethoxyphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113184833
N-(3-acetylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113184838
1-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113184801
1-(1,1-dioxothiolan-3-yl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113184836
1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113184749
(3S)-N-[(S)-cyclohexyl(phenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 124792699
N-(2-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 17490128
(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 35439776
(3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-(N-methylanilino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 98681944
(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxamide
CID 51727389

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(2-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide (CID 113184809) is N-(2-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(2-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(2-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide is CC(C)(C)c1ccccc1NC(=O)C1CC(=O)N(C2CCS(=O)(=O)C2)C1.
What is the InChIKey of N-(2-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is KHLNWWPCEUKZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-19(2,3)15-6-4-5-7-16(15)20-18(23)13-10-17(22)21(11-13)14-8-9-26(24,25)12-14/h4-7,13-14H,8-12H2,1-3H3,(H,20,23).
What are the key properties of N-(2-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide?
N-(2-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 378.49 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 113184809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).