(3R)-1-(cyclobutanecarbonyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide

C23H28N2O2S — CID 92605173

IUPAC(3R)-1-(cyclobutanecarbonyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCN(C)C(=O)[C@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)C2CCC2)C1
InChIInChI=1S/C23H28N2O2S/c1-24(2)22(27)23(11-12-25(16-23)21(26)19-4-3-5-19)14-17-6-8-18(9-7-17)20-10-13-28-15-20/h6-10,13,15,19H,3-5,11-12,14,16H2,1-2H3/t23-/m0/s1
InChIKeyJANDUMFUSAGJCT-QHCPKHFHSA-N
MW396.56 g/mol
LogP4.06
Rot. Bonds5

About (3R)-1-(cyclobutanecarbonyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide

(3R)-1-(cyclobutanecarbonyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 92605173) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is (3R)-1-(cyclobutanecarbonyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(cyclobutanecarbonyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID92605173
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC Name(3R)-1-(cyclobutanecarbonyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCN(C)C(=O)[C@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)C2CCC2)C1
InChIInChI=1S/C23H28N2O2S/c1-24(2)22(27)23(11-12-25(16-23)21(26)19-4-3-5-19)14-17-6-8-18(9-7-17)20-10-13-28-15-20/h6-10,13,15,19H,3-5,11-12,14,16H2,1-2H3/t23-/m0/s1
InChIKeyJANDUMFUSAGJCT-QHCPKHFHSA-N
XLogP4.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(cyclobutanecarbonyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(cyclobutanecarbonyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 92605173) is (3R)-1-(cyclobutanecarbonyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(cyclobutanecarbonyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(cyclobutanecarbonyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is CN(C)C(=O)[C@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)C2CCC2)C1.
What is the InChIKey of (3R)-1-(cyclobutanecarbonyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is JANDUMFUSAGJCT-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H28N2O2S/c1-24(2)22(27)23(11-12-25(16-23)21(26)19-4-3-5-19)14-17-6-8-18(9-7-17)20-10-13-28-15-20/h6-10,13,15,19H,3-5,11-12,14,16H2,1-2H3/t23-/m0/s1.
What are the key properties of (3R)-1-(cyclobutanecarbonyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
(3R)-1-(cyclobutanecarbonyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 396.56 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(cyclobutanecarbonyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92605173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).