methyl 4-[[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]benzoate

C18H21N3O6S — CID 41024765

IUPACmethyl 4-[[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2c(C)noc2C)cc1
InChIInChI=1S/C18H21N3O6S/c1-11-16(12(2)27-20-11)28(24,25)21-10-4-5-15(21)17(22)19-14-8-6-13(7-9-14)18(23)26-3/h6-9,15H,4-5,10H2,1-3H3,(H,19,22)/t15-/m0/s1
InChIKeyDAAVNVMLSQIJDK-HNNXBMFYSA-N
MW407.45 g/mol
LogP1.87
Rot. Bonds5

About methyl 4-[[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]benzoate

methyl 4-[[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]benzoate (PubChem CID 41024765) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is methyl 4-[[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]benzoate
PubChem CID41024765
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC Namemethyl 4-[[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2c(C)noc2C)cc1
InChIInChI=1S/C18H21N3O6S/c1-11-16(12(2)27-20-11)28(24,25)21-10-4-5-15(21)17(22)19-14-8-6-13(7-9-14)18(23)26-3/h6-9,15H,4-5,10H2,1-3H3,(H,19,22)/t15-/m0/s1
InChIKeyDAAVNVMLSQIJDK-HNNXBMFYSA-N
XLogP1.87
TPSA118.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 4749468
propyl 4-[[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]benzoate
CID 18230480
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide
CID 22109281
(2R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(3-methoxyphenyl)pyrrolidine-2-carboxamide
CID 40797674
(2S)-N-(3-acetylphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 16566397
(2S)-N-(4-bromo-3-methylphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 16566400
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(3-ethylphenyl)pyrrolidine-2-carboxamide
CID 17415195
methyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate
CID 93038597
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(2-ethyl-6-methylphenyl)pyrrolidine-2-carboxamide
CID 17412470
(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(2-ethyl-6-methylphenyl)pyrrolidine-2-carboxamide
CID 40879870
methyl 4-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
CID 1304570
methyl 4-[[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
CID 1304571

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]benzoate (CID 41024765) is methyl 4-[[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2c(C)noc2C)cc1.
What is the InChIKey of methyl 4-[[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]benzoate?
The InChIKey is DAAVNVMLSQIJDK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-11-16(12(2)27-20-11)28(24,25)21-10-4-5-15(21)17(22)19-14-8-6-13(7-9-14)18(23)26-3/h6-9,15H,4-5,10H2,1-3H3,(H,19,22)/t15-/m0/s1.
What are the key properties of methyl 4-[[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]benzoate?
methyl 4-[[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]benzoate has a molecular weight of 407.45 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 41024765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).