(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide

C18H20N2O2S — CID 848285

IUPAC(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@H](C(=O)NCc3cccs3)CC2=O)cc1C
InChIInChI=1S/C18H20N2O2S/c1-12-5-6-15(8-13(12)2)20-11-14(9-17(20)21)18(22)19-10-16-4-3-7-23-16/h3-8,14H,9-11H2,1-2H3,(H,19,22)/t14-/m1/s1
InChIKeyKDMIHIOGXWKPGX-CQSZACIVSA-N
MW328.44 g/mol
LogP3.03
Rot. Bonds4

About (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide

(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 848285) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID848285
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@H](C(=O)NCc3cccs3)CC2=O)cc1C
InChIInChI=1S/C18H20N2O2S/c1-12-5-6-15(8-13(12)2)20-11-14(9-17(20)21)18(22)19-10-16-4-3-7-23-16/h3-8,14H,9-11H2,1-2H3,(H,19,22)/t14-/m1/s1
InChIKeyKDMIHIOGXWKPGX-CQSZACIVSA-N
XLogP3.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-(4-hydroxyphenyl)-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 41468767
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea
CID 7215080
(3R)-N-[(4-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9393635
1-(3,4-dimethylphenyl)-N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 16866705
N-(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17082306
(3S)-1-(4-fluorophenyl)-5-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide
CID 93017466
(3S)-1-(3,4-dimethylphenyl)-N-[(3S)-3-hydroxy-3-phenylpropyl]-5-oxopyrrolidine-3-carboxamide
CID 97038590
(3S)-1-(3,4-dimethylphenyl)-N-[(3R)-3-hydroxy-3-phenylpropyl]-5-oxopyrrolidine-3-carboxamide
CID 97038592
1-(2-ethoxyphenyl)-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 51154516
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 90635279
1-(3,4-dimethylphenyl)-N-[[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 53112344
(3S)-1-(3,4-dimethylphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 40977070

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide (CID 848285) is (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide is Cc1ccc(N2C[C@H](C(=O)NCc3cccs3)CC2=O)cc1C.
What is the InChIKey of (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is KDMIHIOGXWKPGX-CQSZACIVSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-12-5-6-15(8-13(12)2)20-11-14(9-17(20)21)18(22)19-10-16-4-3-7-23-16/h3-8,14H,9-11H2,1-2H3,(H,19,22)/t14-/m1/s1.
What are the key properties of (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide?
(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 328.44 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 848285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).