(2R,4R)-N-benzyl-N-methyl-4-[2-(2-sulfanylphenyl)acetyl]pyrrolidine-2-carboxamide

C21H24N2O2S — CID 70001902

IUPAC(2R,4R)-N-benzyl-N-methyl-4-[2-(2-sulfanylphenyl)acetyl]pyrrolidine-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@H]1C[C@@H](C(=O)Cc2ccccc2S)CN1
InChIInChI=1S/C21H24N2O2S/c1-23(14-15-7-3-2-4-8-15)21(25)18-11-17(13-22-18)19(24)12-16-9-5-6-10-20(16)26/h2-10,17-18,22,26H,11-14H2,1H3/t17-,18-/m1/s1
InChIKeyPYQNVIGRGIUMAO-QZTJIDSGSA-N
MW368.50 g/mol
LogP2.72
Rot. Bonds6

About (2R,4R)-N-benzyl-N-methyl-4-[2-(2-sulfanylphenyl)acetyl]pyrrolidine-2-carboxamide

(2R,4R)-N-benzyl-N-methyl-4-[2-(2-sulfanylphenyl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 70001902) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is (2R,4R)-N-benzyl-N-methyl-4-[2-(2-sulfanylphenyl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-N-benzyl-N-methyl-4-[2-(2-sulfanylphenyl)acetyl]pyrrolidine-2-carboxamide
PubChem CID70001902
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name(2R,4R)-N-benzyl-N-methyl-4-[2-(2-sulfanylphenyl)acetyl]pyrrolidine-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@H]1C[C@@H](C(=O)Cc2ccccc2S)CN1
InChIInChI=1S/C21H24N2O2S/c1-23(14-15-7-3-2-4-8-15)21(25)18-11-17(13-22-18)19(24)12-16-9-5-6-10-20(16)26/h2-10,17-18,22,26H,11-14H2,1H3/t17-,18-/m1/s1
InChIKeyPYQNVIGRGIUMAO-QZTJIDSGSA-N
XLogP2.72
TPSA49.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R,4S)-4-hydroxy-N-methyl-N-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxamide
CID 125153912
N-benzyl-N-methyl-5-phenylpyrazolidine-3-carboxamide
CID 78419071
N-[(2-chlorophenyl)methyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 54869026
(2S)-N-benzyl-N-methylpyrrolidine-2-carboxamide
CID 22691346
N-benzyl-N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24711803
N-benzyl-N-methylpiperidine-4-carboxamide
CID 5103038
N-[(4-tert-butylphenyl)methyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 60936759
(2S)-N,N-dibenzyl-4-hydroxypyrrolidine-2-carboxamide
CID 59336257
(3S,4S)-N-benzyl-N,4-dimethylpyrrolidine-3-carboxamide
CID 98541238
N-benzyl-N-methyl-6-oxopiperidine-3-carboxamide
CID 74464257
(2S,4R)-N,N-dimethyl-4-phenylmethoxypyrrolidine-2-carboxamide
CID 25179151
4-methoxy-N-methyl-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 61215235

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-benzyl-N-methyl-4-[2-(2-sulfanylphenyl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-N-benzyl-N-methyl-4-[2-(2-sulfanylphenyl)acetyl]pyrrolidine-2-carboxamide (CID 70001902) is (2R,4R)-N-benzyl-N-methyl-4-[2-(2-sulfanylphenyl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-N-benzyl-N-methyl-4-[2-(2-sulfanylphenyl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-N-benzyl-N-methyl-4-[2-(2-sulfanylphenyl)acetyl]pyrrolidine-2-carboxamide is CN(Cc1ccccc1)C(=O)[C@H]1C[C@@H](C(=O)Cc2ccccc2S)CN1.
What is the InChIKey of (2R,4R)-N-benzyl-N-methyl-4-[2-(2-sulfanylphenyl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is PYQNVIGRGIUMAO-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-23(14-15-7-3-2-4-8-15)21(25)18-11-17(13-22-18)19(24)12-16-9-5-6-10-20(16)26/h2-10,17-18,22,26H,11-14H2,1H3/t17-,18-/m1/s1.
What are the key properties of (2R,4R)-N-benzyl-N-methyl-4-[2-(2-sulfanylphenyl)acetyl]pyrrolidine-2-carboxamide?
(2R,4R)-N-benzyl-N-methyl-4-[2-(2-sulfanylphenyl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 368.50 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-benzyl-N-methyl-4-[2-(2-sulfanylphenyl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70001902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).