ethyl 2-[(5S,7R)-6-[(4-acetylphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate

C21H22N2O6 — CID 86810308

IUPACethyl 2-[(5S,7R)-6-[(4-acetylphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
SMILESCCOC(=O)CN1CC23C=C[C@@H](O2)C(C(=O)Nc2ccc(C(C)=O)cc2)[C@@H]3C1=O
InChIInChI=1S/C21H22N2O6/c1-3-28-16(25)10-23-11-21-9-8-15(29-21)17(18(21)20(23)27)19(26)22-14-6-4-13(5-7-14)12(2)24/h4-9,15,17-18H,3,10-11H2,1-2H3,(H,22,26)/t15-,17?,18-,21?/m1/s1
InChIKeyLEEGAMGSKLQPRO-XTIMDLJNSA-N
MW398.42 g/mol
LogP1.17
Rot. Bonds6

About ethyl 2-[(5S,7R)-6-[(4-acetylphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate

ethyl 2-[(5S,7R)-6-[(4-acetylphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate (PubChem CID 86810308) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is ethyl 2-[(5S,7R)-6-[(4-acetylphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5S,7R)-6-[(4-acetylphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
PubChem CID86810308
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Nameethyl 2-[(5S,7R)-6-[(4-acetylphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
SMILESCCOC(=O)CN1CC23C=C[C@@H](O2)C(C(=O)Nc2ccc(C(C)=O)cc2)[C@@H]3C1=O
InChIInChI=1S/C21H22N2O6/c1-3-28-16(25)10-23-11-21-9-8-15(29-21)17(18(21)20(23)27)19(26)22-14-6-4-13(5-7-14)12(2)24/h4-9,15,17-18H,3,10-11H2,1-2H3,(H,22,26)/t15-,17?,18-,21?/m1/s1
InChIKeyLEEGAMGSKLQPRO-XTIMDLJNSA-N
XLogP1.17
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[(5S,7R)-6-[(4-acetylphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[(5S,7R)-6-[(4-ethylphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
CID 87049978
ethyl 2-[6-[(3-fluorophenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
CID 20854766
(1S,5S,6R,7R)-3-(2-ethoxy-2-oxoethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11888425
ethyl 2-[4-oxo-6-(1-thiophen-2-ylethylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
CID 20854771
(1R,5R,6R,7R)-N-(4-methoxyphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98768078
(1S,5R,7R)-N-(4-methoxyphenyl)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 135639783
(1S,5S,6S,7R)-N-(4-methoxyphenyl)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 25427638
ethyl 4-[6-[(4-fluorophenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate
CID 5307123
(1S,5R,6S,7R)-3-(2-amino-2-oxoethyl)-4-oxo-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 100943472
(1S,7R)-3-(furan-2-ylmethyl)-4-oxo-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 132940057
ethyl 3-[[(1S,5S,6R,7R)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate
CID 41008962
ethyl 3-[[(1R,5R,6S,7R)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate
CID 124577616

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5S,7R)-6-[(4-acetylphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate?
The IUPAC name of ethyl 2-[(5S,7R)-6-[(4-acetylphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate (CID 86810308) is ethyl 2-[(5S,7R)-6-[(4-acetylphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(5S,7R)-6-[(4-acetylphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate?
The canonical SMILES for ethyl 2-[(5S,7R)-6-[(4-acetylphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate is CCOC(=O)CN1CC23C=C[C@@H](O2)C(C(=O)Nc2ccc(C(C)=O)cc2)[C@@H]3C1=O.
What is the InChIKey of ethyl 2-[(5S,7R)-6-[(4-acetylphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate?
The InChIKey is LEEGAMGSKLQPRO-XTIMDLJNSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-3-28-16(25)10-23-11-21-9-8-15(29-21)17(18(21)20(23)27)19(26)22-14-6-4-13(5-7-14)12(2)24/h4-9,15,17-18H,3,10-11H2,1-2H3,(H,22,26)/t15-,17?,18-,21?/m1/s1.
What are the key properties of ethyl 2-[(5S,7R)-6-[(4-acetylphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate?
ethyl 2-[(5S,7R)-6-[(4-acetylphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate has a molecular weight of 398.42 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5S,7R)-6-[(4-acetylphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate is sourced from PubChem (CID 86810308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).