N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide

C20H30N2O3S — CID 110419524

IUPACN-[3-(1,1-dioxothiolan-3-yl)propyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1cccc(CN2CCCC2C(=O)NCCCC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C20H30N2O3S/c1-16-5-2-6-18(13-16)14-22-11-4-8-19(22)20(23)21-10-3-7-17-9-12-26(24,25)15-17/h2,5-6,13,17,19H,3-4,7-12,14-15H2,1H3,(H,21,23)
InChIKeyGSIZYBOIDBFNSF-UHFFFAOYSA-N
MW378.54 g/mol
LogP2.29
Rot. Bonds7

About N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide

N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 110419524) has the molecular formula C20H30N2O3S and a molecular weight of 378.54 g/mol. Its IUPAC name is N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1,1-dioxothiolan-3-yl)propyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID110419524
Molecular FormulaC20H30N2O3S
Molecular Weight378.54 g/mol
Exact Mass378.20
IUPAC NameN-[3-(1,1-dioxothiolan-3-yl)propyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1cccc(CN2CCCC2C(=O)NCCCC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C20H30N2O3S/c1-16-5-2-6-18(13-16)14-22-11-4-8-19(22)20(23)21-10-3-7-17-9-12-26(24,25)15-17/h2,5-6,13,17,19H,3-4,7-12,14-15H2,1H3,(H,21,23)
InChIKeyGSIZYBOIDBFNSF-UHFFFAOYSA-N
XLogP2.29
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 110411792
N-[3-(4-fluorophenoxy)propyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 110627319
1-[(3-methylphenyl)methyl]-N-(2-piperidin-1-ylsulfonylethyl)pyrrolidine-2-carboxamide
CID 110427724
N-[3-(2-methylbenzimidazol-1-yl)propyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 110630522
(2S)-1-benzyl-N-butylpyrrolidine-2-carboxamide
CID 131848769
(2S)-1-methyl-N-[3-(3-methylphenyl)propyl]pyrrolidine-2-carboxamide
CID 131942484
(2R)-1-[(3-methylphenyl)methyl]-N-methylsulfonylpiperidine-2-carboxamide
CID 97308396
(2S)-1-[(3-methylphenyl)methyl]-N-methylsulfonylpiperidine-2-carboxamide
CID 97308397
N-(5-acetyl-2-methylphenyl)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 110425580
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 110621179
tert-butyl (2R)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 80709993
1-benzyl-N-[3-(3-methylanilino)-3-oxopropyl]piperidine-2-carboxamide
CID 131905339

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide (CID 110419524) is N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide is Cc1cccc(CN2CCCC2C(=O)NCCCC2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is GSIZYBOIDBFNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3S/c1-16-5-2-6-18(13-16)14-22-11-4-8-19(22)20(23)21-10-3-7-17-9-12-26(24,25)15-17/h2,5-6,13,17,19H,3-4,7-12,14-15H2,1H3,(H,21,23).
What are the key properties of N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide?
N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 378.54 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 110419524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).