methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C17H23N3O5 — CID 25068212

IUPACmethyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)NCCO
InChIInChI=1S/C17H23N3O5/c1-9-14(10(2)25-19-9)12-8-11-4-5-13(15(12)16(22)24-3)20(11)17(23)18-6-7-21/h11,13,21H,4-8H2,1-3H3,(H,18,23)/t11-,13+/m0/s1
InChIKeyGEAKTSMCBYLLTF-WCQYABFASA-N
MW349.39 g/mol
LogP1.16
Rot. Bonds4

About methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25068212) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25068212
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Namemethyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)NCCO
InChIInChI=1S/C17H23N3O5/c1-9-14(10(2)25-19-9)12-8-11-4-5-13(15(12)16(22)24-3)20(11)17(23)18-6-7-21/h11,13,21H,4-8H2,1-3H3,(H,18,23)/t11-,13+/m0/s1
InChIKeyGEAKTSMCBYLLTF-WCQYABFASA-N
XLogP1.16
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25068212) is methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)NCCO.
What is the InChIKey of methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is GEAKTSMCBYLLTF-WCQYABFASA-N. The full InChI is InChI=1S/C17H23N3O5/c1-9-14(10(2)25-19-9)12-8-11-4-5-13(15(12)16(22)24-3)20(11)17(23)18-6-7-21/h11,13,21H,4-8H2,1-3H3,(H,18,23)/t11-,13+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-(2-hydroxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25068212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).