N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide

C19H26N2O5S — CID 113188402

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide
SMILESCC(C)Oc1ccc(N2CC(C(=O)N(C)C3CCS(=O)(=O)C3)CC2=O)cc1
InChIInChI=1S/C19H26N2O5S/c1-13(2)26-17-6-4-15(5-7-17)21-11-14(10-18(21)22)19(23)20(3)16-8-9-27(24,25)12-16/h4-7,13-14,16H,8-12H2,1-3H3
InChIKeyXWZSNHVWIWZUPC-UHFFFAOYSA-N
MW394.49 g/mol
LogP1.47
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide

N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 113188402) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide
PubChem CID113188402
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide
SMILESCC(C)Oc1ccc(N2CC(C(=O)N(C)C3CCS(=O)(=O)C3)CC2=O)cc1
InChIInChI=1S/C19H26N2O5S/c1-13(2)26-17-6-4-15(5-7-17)21-11-14(10-18(21)22)19(23)20(3)16-8-9-27(24,25)12-16/h4-7,13-14,16H,8-12H2,1-3H3
InChIKeyXWZSNHVWIWZUPC-UHFFFAOYSA-N
XLogP1.47
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 113186133
methyl 5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate
CID 10084873
1-(2-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 113191751
1-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 113182271
1-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 110411836
N-cyclopentyl-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide
CID 18525226
(4R)-4-(4-methylpiperidine-1-carbonyl)-1-(4-propan-2-yloxyphenyl)pyrrolidin-2-one
CID 40979119
N-(1,1-dioxothiolan-3-yl)-N-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183373
1-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 113183708
(3S)-N-[(2S)-2-hydroxypropyl]-1-(4-methoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 95972030
N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-pentylpyrrolidine-3-carboxamide
CID 113185684
1-[4-(dimethylamino)phenyl]-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113189623

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide (CID 113188402) is N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide is CC(C)Oc1ccc(N2CC(C(=O)N(C)C3CCS(=O)(=O)C3)CC2=O)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is XWZSNHVWIWZUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-13(2)26-17-6-4-15(5-7-17)21-11-14(10-18(21)22)19(23)20(3)16-8-9-27(24,25)12-16/h4-7,13-14,16H,8-12H2,1-3H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 394.49 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 113188402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).