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

C18H21N3O4 — CID 50947049

IUPACethyl 4-[[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCCC2c2cc(C)no2)cc1
InChIInChI=1S/C18H21N3O4/c1-3-24-17(22)13-6-8-14(9-7-13)19-18(23)21-10-4-5-15(21)16-11-12(2)20-25-16/h6-9,11,15H,3-5,10H2,1-2H3,(H,19,23)
InChIKeyYCUGSDVMAWSTAZ-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.53
Rot. Bonds4

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

ethyl 4-[[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]amino]benzoate (PubChem CID 50947049) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is ethyl 4-[[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]amino]benzoate
PubChem CID50947049
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Nameethyl 4-[[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCCC2c2cc(C)no2)cc1
InChIInChI=1S/C18H21N3O4/c1-3-24-17(22)13-6-8-14(9-7-13)19-18(23)21-10-4-5-15(21)16-11-12(2)20-25-16/h6-9,11,15H,3-5,10H2,1-2H3,(H,19,23)
InChIKeyYCUGSDVMAWSTAZ-UHFFFAOYSA-N
XLogP3.53
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]amino]benzoate (CID 50947049) is ethyl 4-[[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2CCCC2c2cc(C)no2)cc1.
What is the InChIKey of ethyl 4-[[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]amino]benzoate?
The InChIKey is YCUGSDVMAWSTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-3-24-17(22)13-6-8-14(9-7-13)19-18(23)21-10-4-5-15(21)16-11-12(2)20-25-16/h6-9,11,15H,3-5,10H2,1-2H3,(H,19,23).
What are the key properties of ethyl 4-[[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]amino]benzoate?
ethyl 4-[[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]amino]benzoate has a molecular weight of 343.38 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 50947049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).