ethyl 2-[(1S,9R)-5,5-dimethyl-3-oxo-8-oxa-10-azatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraen-10-yl]acetate

C21H25NO4 — CID 46236346

IUPACethyl 2-[(1S,9R)-5,5-dimethyl-3-oxo-8-oxa-10-azatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraen-10-yl]acetate
SMILESCCOC(=O)CN1c2ccccc2[C@@H]2C[C@H]1OC1=C2C(=O)CC(C)(C)C1
InChIInChI=1S/C21H25NO4/c1-4-25-19(24)12-22-15-8-6-5-7-13(15)14-9-18(22)26-17-11-21(2,3)10-16(23)20(14)17/h5-8,14,18H,4,9-12H2,1-3H3/t14-,18+/m0/s1
InChIKeyAYVJBBNDCBUBLY-KBXCAEBGSA-N
MW355.43 g/mol
LogP3.54
Rot. Bonds3

About ethyl 2-[(1S,9R)-5,5-dimethyl-3-oxo-8-oxa-10-azatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraen-10-yl]acetate

ethyl 2-[(1S,9R)-5,5-dimethyl-3-oxo-8-oxa-10-azatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraen-10-yl]acetate (PubChem CID 46236346) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is ethyl 2-[(1S,9R)-5,5-dimethyl-3-oxo-8-oxa-10-azatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraen-10-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,9R)-5,5-dimethyl-3-oxo-8-oxa-10-azatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraen-10-yl]acetate
PubChem CID46236346
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Nameethyl 2-[(1S,9R)-5,5-dimethyl-3-oxo-8-oxa-10-azatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraen-10-yl]acetate
SMILESCCOC(=O)CN1c2ccccc2[C@@H]2C[C@H]1OC1=C2C(=O)CC(C)(C)C1
InChIInChI=1S/C21H25NO4/c1-4-25-19(24)12-22-15-8-6-5-7-13(15)14-9-18(22)26-17-11-21(2,3)10-16(23)20(14)17/h5-8,14,18H,4,9-12H2,1-3H3/t14-,18+/m0/s1
InChIKeyAYVJBBNDCBUBLY-KBXCAEBGSA-N
XLogP3.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(1S,9R)-5,5-dimethyl-3-oxo-8-oxa-10-azatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraen-10-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,9R)-5,5-dimethyl-3-oxo-8-oxa-10-azatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraen-10-yl]acetate?
The IUPAC name of ethyl 2-[(1S,9R)-5,5-dimethyl-3-oxo-8-oxa-10-azatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraen-10-yl]acetate (CID 46236346) is ethyl 2-[(1S,9R)-5,5-dimethyl-3-oxo-8-oxa-10-azatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraen-10-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,9R)-5,5-dimethyl-3-oxo-8-oxa-10-azatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraen-10-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,9R)-5,5-dimethyl-3-oxo-8-oxa-10-azatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraen-10-yl]acetate is CCOC(=O)CN1c2ccccc2[C@@H]2C[C@H]1OC1=C2C(=O)CC(C)(C)C1.
What is the InChIKey of ethyl 2-[(1S,9R)-5,5-dimethyl-3-oxo-8-oxa-10-azatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraen-10-yl]acetate?
The InChIKey is AYVJBBNDCBUBLY-KBXCAEBGSA-N. The full InChI is InChI=1S/C21H25NO4/c1-4-25-19(24)12-22-15-8-6-5-7-13(15)14-9-18(22)26-17-11-21(2,3)10-16(23)20(14)17/h5-8,14,18H,4,9-12H2,1-3H3/t14-,18+/m0/s1.
What are the key properties of ethyl 2-[(1S,9R)-5,5-dimethyl-3-oxo-8-oxa-10-azatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraen-10-yl]acetate?
ethyl 2-[(1S,9R)-5,5-dimethyl-3-oxo-8-oxa-10-azatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraen-10-yl]acetate has a molecular weight of 355.43 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,9R)-5,5-dimethyl-3-oxo-8-oxa-10-azatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraen-10-yl]acetate is sourced from PubChem (CID 46236346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).