(3R)-1-(3,3-dimethylbutanoyl)-N-methyl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide

C23H30N2O2S — CID 92552135

IUPAC(3R)-1-(3,3-dimethylbutanoyl)-N-methyl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@]1(Cc2ccccc2-c2cccs2)CCN(C(=O)CC(C)(C)C)C1
InChIInChI=1S/C23H30N2O2S/c1-22(2,3)15-20(26)25-12-11-23(16-25,21(27)24-4)14-17-8-5-6-9-18(17)19-10-7-13-28-19/h5-10,13H,11-12,14-16H2,1-4H3,(H,24,27)/t23-/m0/s1
InChIKeyFRCILEXJPCDEFK-QHCPKHFHSA-N
MW398.57 g/mol
LogP4.36
Rot. Bonds5

About (3R)-1-(3,3-dimethylbutanoyl)-N-methyl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide

(3R)-1-(3,3-dimethylbutanoyl)-N-methyl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 92552135) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is (3R)-1-(3,3-dimethylbutanoyl)-N-methyl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(3,3-dimethylbutanoyl)-N-methyl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID92552135
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC Name(3R)-1-(3,3-dimethylbutanoyl)-N-methyl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@]1(Cc2ccccc2-c2cccs2)CCN(C(=O)CC(C)(C)C)C1
InChIInChI=1S/C23H30N2O2S/c1-22(2,3)15-20(26)25-12-11-23(16-25,21(27)24-4)14-17-8-5-6-9-18(17)19-10-7-13-28-19/h5-10,13H,11-12,14-16H2,1-4H3,(H,24,27)/t23-/m0/s1
InChIKeyFRCILEXJPCDEFK-QHCPKHFHSA-N
XLogP4.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-1-(2-phenoxyacetyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110230757
(3R)-1-[2-(methanesulfonamido)acetyl]-N-methyl-3-[(2-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 95850933
(3S)-N-methyl-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-[(2-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92583432
(3R)-N-methyl-1-[(2S)-oxolane-2-carbonyl]-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92609702
(3S)-N-methyl-1-(2-pyridin-2-ylacetyl)-3-[(2-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92609438
N-methyl-3-[(2-thiophen-2-ylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxamide
CID 110231925
(3R)-1-benzoyl-N-propan-2-yl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579913
(3R)-1-propanoyl-N-propan-2-yl-3-[(2-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92585183
(3S)-1-benzoyl-N-propan-2-yl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579912
(3R)-N-methyl-1-(pyridine-3-carbonyl)-3-[(2-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92609529
N-ethyl-1-(2-pyridin-3-ylacetyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110230781
(3R)-1-(cyclopentanecarbonyl)-N-ethyl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592262

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3,3-dimethylbutanoyl)-N-methyl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(3,3-dimethylbutanoyl)-N-methyl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 92552135) is (3R)-1-(3,3-dimethylbutanoyl)-N-methyl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(3,3-dimethylbutanoyl)-N-methyl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(3,3-dimethylbutanoyl)-N-methyl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide is CNC(=O)[C@]1(Cc2ccccc2-c2cccs2)CCN(C(=O)CC(C)(C)C)C1.
What is the InChIKey of (3R)-1-(3,3-dimethylbutanoyl)-N-methyl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is FRCILEXJPCDEFK-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-22(2,3)15-20(26)25-12-11-23(16-25,21(27)24-4)14-17-8-5-6-9-18(17)19-10-7-13-28-19/h5-10,13H,11-12,14-16H2,1-4H3,(H,24,27)/t23-/m0/s1.
What are the key properties of (3R)-1-(3,3-dimethylbutanoyl)-N-methyl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
(3R)-1-(3,3-dimethylbutanoyl)-N-methyl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 398.57 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3,3-dimethylbutanoyl)-N-methyl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92552135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).