propan-2-yl (5S,6R,7R)-3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C20H23NO4 — CID 91654052

IUPACpropan-2-yl (5S,6R,7R)-3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCc1ccccc1N1CC23C=C[C@@H](O2)[C@H](C(=O)OC(C)C)[C@@H]3C1=O
InChIInChI=1S/C20H23NO4/c1-4-13-7-5-6-8-14(13)21-11-20-10-9-15(25-20)16(17(20)18(21)22)19(23)24-12(2)3/h5-10,12,15-17H,4,11H2,1-3H3/t15-,16+,17-,20?/m1/s1
InChIKeyIWWGFDIYSYVAMQ-IWRZSDRUSA-N
MW341.41 g/mol
LogP2.49
Rot. Bonds4

About propan-2-yl (5S,6R,7R)-3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

propan-2-yl (5S,6R,7R)-3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 91654052) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is propan-2-yl (5S,6R,7R)-3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (5S,6R,7R)-3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID91654052
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Namepropan-2-yl (5S,6R,7R)-3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCc1ccccc1N1CC23C=C[C@@H](O2)[C@H](C(=O)OC(C)C)[C@@H]3C1=O
InChIInChI=1S/C20H23NO4/c1-4-13-7-5-6-8-14(13)21-11-20-10-9-15(25-20)16(17(20)18(21)22)19(23)24-12(2)3/h5-10,12,15-17H,4,11H2,1-3H3/t15-,16+,17-,20?/m1/s1
InChIKeyIWWGFDIYSYVAMQ-IWRZSDRUSA-N
XLogP2.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (5S,6R,7R)-3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of propan-2-yl (5S,6R,7R)-3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 91654052) is propan-2-yl (5S,6R,7R)-3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for propan-2-yl (5S,6R,7R)-3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for propan-2-yl (5S,6R,7R)-3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CCc1ccccc1N1CC23C=C[C@@H](O2)[C@H](C(=O)OC(C)C)[C@@H]3C1=O.
What is the InChIKey of propan-2-yl (5S,6R,7R)-3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is IWWGFDIYSYVAMQ-IWRZSDRUSA-N. The full InChI is InChI=1S/C20H23NO4/c1-4-13-7-5-6-8-14(13)21-11-20-10-9-15(25-20)16(17(20)18(21)22)19(23)24-12(2)3/h5-10,12,15-17H,4,11H2,1-3H3/t15-,16+,17-,20?/m1/s1.
What are the key properties of propan-2-yl (5S,6R,7R)-3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
propan-2-yl (5S,6R,7R)-3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (5S,6R,7R)-3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 91654052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).