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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Related Compounds

(2S,4R)-1-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
CID 126464778
(2S,4R)-1-(2-adamantyl)-N,N-dimethyl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
CID 126465994
[(2S,4R)-1-[(3-fluorophenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 126462952
(2S,4R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
CID 45229412
(2S,4R)-1-benzyl-4-(4-methoxyphenyl)sulfanyl-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide
CID 126467651
methyl 4-(1,3-dibenzyl-1,3-diazinan-2-yl)benzoate
CID 992690
methyl 2-cyclopropylsulfanylpyridine-4-carboxylate
CID 163367692
methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
CID 79038440
methyl 4-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 135182157
1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056433
methyl 4-[(2-methylpyrrolidin-1-yl)methyl]benzoate
CID 54882617
methyl 4-(pyridin-2-ylsulfonylmethyl)benzoate
CID 66877242

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).