methyl 4-[[(2S,4R)-2-(dimethylcarbamoyl)-4-pyridin-2-ylsulfanylpyrrolidin-1-yl]methyl]benzoate

C21H25N3O3S — CID 42165968

IUPACmethyl 4-[[(2S,4R)-2-(dimethylcarbamoyl)-4-pyridin-2-ylsulfanylpyrrolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C[C@H](Sc3ccccn3)C[C@H]2C(=O)N(C)C)cc1
InChIInChI=1S/C21H25N3O3S/c1-23(2)20(25)18-12-17(28-19-6-4-5-11-22-19)14-24(18)13-15-7-9-16(10-8-15)21(26)27-3/h4-11,17-18H,12-14H2,1-3H3/t17-,18+/m1/s1
InChIKeyZDDHBXJWBWLARN-MSOLQXFVSA-N
MW399.52 g/mol
LogP2.69
Rot. Bonds6

About methyl 4-[[(2S,4R)-2-(dimethylcarbamoyl)-4-pyridin-2-ylsulfanylpyrrolidin-1-yl]methyl]benzoate

methyl 4-[[(2S,4R)-2-(dimethylcarbamoyl)-4-pyridin-2-ylsulfanylpyrrolidin-1-yl]methyl]benzoate (PubChem CID 42165968) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is methyl 4-[[(2S,4R)-2-(dimethylcarbamoyl)-4-pyridin-2-ylsulfanylpyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S,4R)-2-(dimethylcarbamoyl)-4-pyridin-2-ylsulfanylpyrrolidin-1-yl]methyl]benzoate
PubChem CID42165968
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Namemethyl 4-[[(2S,4R)-2-(dimethylcarbamoyl)-4-pyridin-2-ylsulfanylpyrrolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C[C@H](Sc3ccccn3)C[C@H]2C(=O)N(C)C)cc1
InChIInChI=1S/C21H25N3O3S/c1-23(2)20(25)18-12-17(28-19-6-4-5-11-22-19)14-24(18)13-15-7-9-16(10-8-15)21(26)27-3/h4-11,17-18H,12-14H2,1-3H3/t17-,18+/m1/s1
InChIKeyZDDHBXJWBWLARN-MSOLQXFVSA-N
XLogP2.69
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[(2S,4R)-2-(dimethylcarbamoyl)-4-pyridin-2-ylsulfanylpyrrolidin-1-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S,4R)-2-(dimethylcarbamoyl)-4-pyridin-2-ylsulfanylpyrrolidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(2S,4R)-2-(dimethylcarbamoyl)-4-pyridin-2-ylsulfanylpyrrolidin-1-yl]methyl]benzoate (CID 42165968) is methyl 4-[[(2S,4R)-2-(dimethylcarbamoyl)-4-pyridin-2-ylsulfanylpyrrolidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(2S,4R)-2-(dimethylcarbamoyl)-4-pyridin-2-ylsulfanylpyrrolidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(2S,4R)-2-(dimethylcarbamoyl)-4-pyridin-2-ylsulfanylpyrrolidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2C[C@H](Sc3ccccn3)C[C@H]2C(=O)N(C)C)cc1.
What is the InChIKey of methyl 4-[[(2S,4R)-2-(dimethylcarbamoyl)-4-pyridin-2-ylsulfanylpyrrolidin-1-yl]methyl]benzoate?
The InChIKey is ZDDHBXJWBWLARN-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-23(2)20(25)18-12-17(28-19-6-4-5-11-22-19)14-24(18)13-15-7-9-16(10-8-15)21(26)27-3/h4-11,17-18H,12-14H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of methyl 4-[[(2S,4R)-2-(dimethylcarbamoyl)-4-pyridin-2-ylsulfanylpyrrolidin-1-yl]methyl]benzoate?
methyl 4-[[(2S,4R)-2-(dimethylcarbamoyl)-4-pyridin-2-ylsulfanylpyrrolidin-1-yl]methyl]benzoate has a molecular weight of 399.52 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S,4R)-2-(dimethylcarbamoyl)-4-pyridin-2-ylsulfanylpyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 42165968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).