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

C18H21N3O4 — CID 47001740

IUPACmethyl 4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCCC2c2c(C)noc2C)cc1
InChIInChI=1S/C18H21N3O4/c1-11-16(12(2)25-20-11)15-5-4-10-21(15)18(23)19-14-8-6-13(7-9-14)17(22)24-3/h6-9,15H,4-5,10H2,1-3H3,(H,19,23)
InChIKeyBOACPASFQWYNSD-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.45
Rot. Bonds3

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

methyl 4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]amino]benzoate (PubChem CID 47001740) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is methyl 4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]amino]benzoate
PubChem CID47001740
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Namemethyl 4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCCC2c2c(C)noc2C)cc1
InChIInChI=1S/C18H21N3O4/c1-11-16(12(2)25-20-11)15-5-4-10-21(15)18(23)19-14-8-6-13(7-9-14)17(22)24-3/h6-9,15H,4-5,10H2,1-3H3,(H,19,23)
InChIKeyBOACPASFQWYNSD-UHFFFAOYSA-N
XLogP3.45
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 2434941
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CID 9504427
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CID 25068163
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CID 1856359
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CID 25068264
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CID 2166739
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CID 17173451
CID 17173451

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]amino]benzoate (CID 47001740) is methyl 4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)N2CCCC2c2c(C)noc2C)cc1.
What is the InChIKey of methyl 4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]amino]benzoate?
The InChIKey is BOACPASFQWYNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-11-16(12(2)25-20-11)15-5-4-10-21(15)18(23)19-14-8-6-13(7-9-14)17(22)24-3/h6-9,15H,4-5,10H2,1-3H3,(H,19,23).
What are the key properties of methyl 4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]amino]benzoate?
methyl 4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]amino]benzoate has a molecular weight of 343.38 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 47001740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).