(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

C19H26N2O4S — CID 95248653

IUPAC(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCN(C(=O)[C@@H]1CC(=O)N(Cc2ccc(C)cc2)C1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N2O4S/c1-3-21(17-8-9-26(24,25)13-17)19(23)16-10-18(22)20(12-16)11-15-6-4-14(2)5-7-15/h4-7,16-17H,3,8-13H2,1-2H3/t16-,17+/m1/s1
InChIKeyIFNYQPJBZBWVKJ-SJORKVTESA-N
MW378.49 g/mol
LogP1.38
Rot. Bonds5

About (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 95248653) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID95248653
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Name(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCN(C(=O)[C@@H]1CC(=O)N(Cc2ccc(C)cc2)C1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N2O4S/c1-3-21(17-8-9-26(24,25)13-17)19(23)16-10-18(22)20(12-16)11-15-6-4-14(2)5-7-15/h4-7,16-17H,3,8-13H2,1-2H3/t16-,17+/m1/s1
InChIKeyIFNYQPJBZBWVKJ-SJORKVTESA-N
XLogP1.38
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183373
1-butyl-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 113182011
1-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 113183708
N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide
CID 113181982
1-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 113186047
1-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 113183089
N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 113181964
N-(1,1-dioxothiolan-3-yl)-5-oxo-1-(2-phenylethyl)-N-propylpyrrolidine-3-carboxamide
CID 78771473
2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-(oxan-4-yl)amino]acetic acid
CID 119211110
N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 113184000
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2,3-dihydro-1H-indene-2-carboxamide
CID 125138754
1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 4963914

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (CID 95248653) is (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is CCN(C(=O)[C@@H]1CC(=O)N(Cc2ccc(C)cc2)C1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is IFNYQPJBZBWVKJ-SJORKVTESA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-3-21(17-8-9-26(24,25)13-17)19(23)16-10-18(22)20(12-16)11-15-6-4-14(2)5-7-15/h4-7,16-17H,3,8-13H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 378.49 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 95248653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).