ethyl (2S,4S)-4-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazolidine-2-carboxylate

C17H20N4O4 — CID 131734767

IUPACethyl (2S,4S)-4-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1OC[C@H](C)N1C(=O)c1cc(C)ccc1-n1nccn1
InChIInChI=1S/C17H20N4O4/c1-4-24-17(23)16-20(12(3)10-25-16)15(22)13-9-11(2)5-6-14(13)21-18-7-8-19-21/h5-9,12,16H,4,10H2,1-3H3/t12-,16-/m0/s1
InChIKeyFGYZKMXMUDAQKQ-LRDDRELGSA-N
MW344.37 g/mol
LogP1.33
Rot. Bonds4

About ethyl (2S,4S)-4-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazolidine-2-carboxylate

ethyl (2S,4S)-4-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazolidine-2-carboxylate (PubChem CID 131734767) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is ethyl (2S,4S)-4-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4S)-4-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazolidine-2-carboxylate
PubChem CID131734767
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Nameethyl (2S,4S)-4-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1OC[C@H](C)N1C(=O)c1cc(C)ccc1-n1nccn1
InChIInChI=1S/C17H20N4O4/c1-4-24-17(23)16-20(12(3)10-25-16)15(22)13-9-11(2)5-6-14(13)21-18-7-8-19-21/h5-9,12,16H,4,10H2,1-3H3/t12-,16-/m0/s1
InChIKeyFGYZKMXMUDAQKQ-LRDDRELGSA-N
XLogP1.33
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S)-4-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazolidine-2-carboxylate?
The IUPAC name of ethyl (2S,4S)-4-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazolidine-2-carboxylate (CID 131734767) is ethyl (2S,4S)-4-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,4S)-4-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,4S)-4-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazolidine-2-carboxylate is CCOC(=O)[C@@H]1OC[C@H](C)N1C(=O)c1cc(C)ccc1-n1nccn1.
What is the InChIKey of ethyl (2S,4S)-4-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazolidine-2-carboxylate?
The InChIKey is FGYZKMXMUDAQKQ-LRDDRELGSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-4-24-17(23)16-20(12(3)10-25-16)15(22)13-9-11(2)5-6-14(13)21-18-7-8-19-21/h5-9,12,16H,4,10H2,1-3H3/t12-,16-/m0/s1.
What are the key properties of ethyl (2S,4S)-4-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazolidine-2-carboxylate?
ethyl (2S,4S)-4-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazolidine-2-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4S)-4-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazolidine-2-carboxylate is sourced from PubChem (CID 131734767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).