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

C20H25N3O6S — CID 18230480

IUPACpropyl 4-[[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2c(C)noc2C)cc1
InChIInChI=1S/C20H25N3O6S/c1-4-12-28-20(25)15-7-9-16(10-8-15)21-19(24)17-6-5-11-23(17)30(26,27)18-13(2)22-29-14(18)3/h7-10,17H,4-6,11-12H2,1-3H3,(H,21,24)/t17-/m0/s1
InChIKeyUAHFGFKXYAGHFZ-KRWDZBQOSA-N
MW435.50 g/mol
LogP2.65
Rot. Bonds7

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

propyl 4-[[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]benzoate (PubChem CID 18230480) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is propyl 4-[[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]benzoate
PubChem CID18230480
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC Namepropyl 4-[[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2c(C)noc2C)cc1
InChIInChI=1S/C20H25N3O6S/c1-4-12-28-20(25)15-7-9-16(10-8-15)21-19(24)17-6-5-11-23(17)30(26,27)18-13(2)22-29-14(18)3/h7-10,17H,4-6,11-12H2,1-3H3,(H,21,24)/t17-/m0/s1
InChIKeyUAHFGFKXYAGHFZ-KRWDZBQOSA-N
XLogP2.65
TPSA118.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze propyl 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

methyl 4-[[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]benzoate
CID 41024765
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 4749468
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(3-ethylphenyl)pyrrolidine-2-carboxamide
CID 17415195
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide
CID 22109281
(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-(2-ethylphenyl)pyrrolidine-2-carboxamide
CID 17414736
(2R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(3-methoxyphenyl)pyrrolidine-2-carboxamide
CID 40797674
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
butyl 4-[[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
CID 30128167
butyl 4-[[(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
CID 30128164

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]benzoate?
The IUPAC name of propyl 4-[[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]benzoate (CID 18230480) is propyl 4-[[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]benzoate?
The canonical SMILES for propyl 4-[[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2c(C)noc2C)cc1.
What is the InChIKey of propyl 4-[[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]benzoate?
The InChIKey is UAHFGFKXYAGHFZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-4-12-28-20(25)15-7-9-16(10-8-15)21-19(24)17-6-5-11-23(17)30(26,27)18-13(2)22-29-14(18)3/h7-10,17H,4-6,11-12H2,1-3H3,(H,21,24)/t17-/m0/s1.
What are the key properties of propyl 4-[[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]benzoate?
propyl 4-[[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]benzoate has a molecular weight of 435.50 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 18230480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).