(3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-(N-methylanilino)propyl]-5-oxopyrrolidine-3-carboxamide

C19H27N3O4S — CID 98681944

IUPAC(3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-(N-methylanilino)propyl]-5-oxopyrrolidine-3-carboxamide
SMILESCN(CCCNC(=O)[C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1)c1ccccc1
InChIInChI=1S/C19H27N3O4S/c1-21(16-6-3-2-4-7-16)10-5-9-20-19(24)15-12-18(23)22(13-15)17-8-11-27(25,26)14-17/h2-4,6-7,15,17H,5,8-14H2,1H3,(H,20,24)/t15-,17+/m1/s1
InChIKeyYRFIKNCDZCDBQH-WBVHZDCISA-N
MW393.51 g/mol
LogP0.66
Rot. Bonds7

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

(3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-(N-methylanilino)propyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 98681944) has the molecular formula C19H27N3O4S and a molecular weight of 393.51 g/mol. Its IUPAC name is (3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-(N-methylanilino)propyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-(N-methylanilino)propyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID98681944
Molecular FormulaC19H27N3O4S
Molecular Weight393.51 g/mol
Exact Mass393.17
IUPAC Name(3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-(N-methylanilino)propyl]-5-oxopyrrolidine-3-carboxamide
SMILESCN(CCCNC(=O)[C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1)c1ccccc1
InChIInChI=1S/C19H27N3O4S/c1-21(16-6-3-2-4-7-16)10-5-9-20-19(24)15-12-18(23)22(13-15)17-8-11-27(25,26)14-17/h2-4,6-7,15,17H,5,8-14H2,1H3,(H,20,24)/t15-,17+/m1/s1
InChIKeyYRFIKNCDZCDBQH-WBVHZDCISA-N
XLogP0.66
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 35439776
(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide
CID 94177997
(3R)-N-(2-cyclopentylethyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 94022696
1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113184749
N-[2-(4-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113184770
(3S)-1-(2,4-difluorophenyl)-N-[3-(N-methylanilino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 51938382
N-(2-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113184809
1-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113184750
(3R)-N,N-dibenzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 97015464
N-[3-(N-methylanilino)propyl]-6-oxopiperidine-3-carboxamide
CID 73419587
1-(1,1-dioxothiolan-3-yl)-5-oxo-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-3-carboxamide
CID 47043800
1-(1,1-dioxothiolan-3-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 43060109

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-(N-methylanilino)propyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-(N-methylanilino)propyl]-5-oxopyrrolidine-3-carboxamide (CID 98681944) is (3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-(N-methylanilino)propyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-(N-methylanilino)propyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-(N-methylanilino)propyl]-5-oxopyrrolidine-3-carboxamide is CN(CCCNC(=O)[C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1)c1ccccc1.
What is the InChIKey of (3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-(N-methylanilino)propyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is YRFIKNCDZCDBQH-WBVHZDCISA-N. The full InChI is InChI=1S/C19H27N3O4S/c1-21(16-6-3-2-4-7-16)10-5-9-20-19(24)15-12-18(23)22(13-15)17-8-11-27(25,26)14-17/h2-4,6-7,15,17H,5,8-14H2,1H3,(H,20,24)/t15-,17+/m1/s1.
What are the key properties of (3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-(N-methylanilino)propyl]-5-oxopyrrolidine-3-carboxamide?
(3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-(N-methylanilino)propyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 393.51 g/mol, XLogP of 0.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-(N-methylanilino)propyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 98681944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).