(5-methyl-1,2,4-oxadiazol-3-yl)methyl 3-[[(2R)-oxolane-2-carbonyl]amino]benzoate

C16H17N3O5 — CID 95336116

IUPAC(5-methyl-1,2,4-oxadiazol-3-yl)methyl 3-[[(2R)-oxolane-2-carbonyl]amino]benzoate
SMILESCc1nc(COC(=O)c2cccc(NC(=O)[C@H]3CCCO3)c2)no1
InChIInChI=1S/C16H17N3O5/c1-10-17-14(19-24-10)9-23-16(21)11-4-2-5-12(8-11)18-15(20)13-6-3-7-22-13/h2,4-5,8,13H,3,6-7,9H2,1H3,(H,18,20)/t13-/m1/s1
InChIKeyUJIVZGUDPHHFKY-CYBMUJFWSA-N
MW331.33 g/mol
LogP1.85
Rot. Bonds5

About (5-methyl-1,2,4-oxadiazol-3-yl)methyl 3-[[(2R)-oxolane-2-carbonyl]amino]benzoate

(5-methyl-1,2,4-oxadiazol-3-yl)methyl 3-[[(2R)-oxolane-2-carbonyl]amino]benzoate (PubChem CID 95336116) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is (5-methyl-1,2,4-oxadiazol-3-yl)methyl 3-[[(2R)-oxolane-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Name(5-methyl-1,2,4-oxadiazol-3-yl)methyl 3-[[(2R)-oxolane-2-carbonyl]amino]benzoate
PubChem CID95336116
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name(5-methyl-1,2,4-oxadiazol-3-yl)methyl 3-[[(2R)-oxolane-2-carbonyl]amino]benzoate
SMILESCc1nc(COC(=O)c2cccc(NC(=O)[C@H]3CCCO3)c2)no1
InChIInChI=1S/C16H17N3O5/c1-10-17-14(19-24-10)9-23-16(21)11-4-2-5-12(8-11)18-15(20)13-6-3-7-22-13/h2,4-5,8,13H,3,6-7,9H2,1H3,(H,18,20)/t13-/m1/s1
InChIKeyUJIVZGUDPHHFKY-CYBMUJFWSA-N
XLogP1.85
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,2,4-oxadiazol-3-yl)methyl 3-[[(2R)-oxolane-2-carbonyl]amino]benzoate?
The IUPAC name of (5-methyl-1,2,4-oxadiazol-3-yl)methyl 3-[[(2R)-oxolane-2-carbonyl]amino]benzoate (CID 95336116) is (5-methyl-1,2,4-oxadiazol-3-yl)methyl 3-[[(2R)-oxolane-2-carbonyl]amino]benzoate.
What is the SMILES notation for (5-methyl-1,2,4-oxadiazol-3-yl)methyl 3-[[(2R)-oxolane-2-carbonyl]amino]benzoate?
The canonical SMILES for (5-methyl-1,2,4-oxadiazol-3-yl)methyl 3-[[(2R)-oxolane-2-carbonyl]amino]benzoate is Cc1nc(COC(=O)c2cccc(NC(=O)[C@H]3CCCO3)c2)no1.
What is the InChIKey of (5-methyl-1,2,4-oxadiazol-3-yl)methyl 3-[[(2R)-oxolane-2-carbonyl]amino]benzoate?
The InChIKey is UJIVZGUDPHHFKY-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-10-17-14(19-24-10)9-23-16(21)11-4-2-5-12(8-11)18-15(20)13-6-3-7-22-13/h2,4-5,8,13H,3,6-7,9H2,1H3,(H,18,20)/t13-/m1/s1.
What are the key properties of (5-methyl-1,2,4-oxadiazol-3-yl)methyl 3-[[(2R)-oxolane-2-carbonyl]amino]benzoate?
(5-methyl-1,2,4-oxadiazol-3-yl)methyl 3-[[(2R)-oxolane-2-carbonyl]amino]benzoate has a molecular weight of 331.33 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,2,4-oxadiazol-3-yl)methyl 3-[[(2R)-oxolane-2-carbonyl]amino]benzoate is sourced from PubChem (CID 95336116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).