(1S,5R,6S,7S)-3-(4-ethoxycarbonylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

C18H17NO6 — CID 23309602

IUPAC(1S,5R,6S,7S)-3-(4-ethoxycarbonylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESCCOC(=O)c1ccc(N2C[C@@]34C=C[C@H](O3)[C@@H](C(=O)O)[C@H]4C2=O)cc1
InChIInChI=1S/C18H17NO6/c1-2-24-17(23)10-3-5-11(6-4-10)19-9-18-8-7-12(25-18)13(16(21)22)14(18)15(19)20/h3-8,12-14H,2,9H2,1H3,(H,21,22)/t12-,13+,14-,18+/m0/s1
InChIKeyHFONFDOIGODJRZ-MOROJQBDSA-N
MW343.34 g/mol
LogP1.23
Rot. Bonds4

About (1S,5R,6S,7S)-3-(4-ethoxycarbonylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

(1S,5R,6S,7S)-3-(4-ethoxycarbonylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 23309602) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is (1S,5R,6S,7S)-3-(4-ethoxycarbonylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5R,6S,7S)-3-(4-ethoxycarbonylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID23309602
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Name(1S,5R,6S,7S)-3-(4-ethoxycarbonylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESCCOC(=O)c1ccc(N2C[C@@]34C=C[C@H](O3)[C@@H](C(=O)O)[C@H]4C2=O)cc1
InChIInChI=1S/C18H17NO6/c1-2-24-17(23)10-3-5-11(6-4-10)19-9-18-8-7-12(25-18)13(16(21)22)14(18)15(19)20/h3-8,12-14H,2,9H2,1H3,(H,21,22)/t12-,13+,14-,18+/m0/s1
InChIKeyHFONFDOIGODJRZ-MOROJQBDSA-N
XLogP1.23
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R,6S,7R)-3-(4-ethoxycarbonylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 7082307
(1S,5R,6R,7S)-3-(4-ethoxycarbonylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23309600
(1R,5R,6R,7S)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 906444
ethyl (5S,7R)-3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 87048671
ethyl 3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 3154597
3-(2-ethoxycarbonylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 43831564
ethyl (1R,5R,6S,7S)-3-(4-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 163099843
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
(1R,5R,6S,7R)-4-oxo-3-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 99975429
propyl (5S,7R)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 86810174
methyl (1S,5S,6S,7S)-3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 99647293

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S,7S)-3-(4-ethoxycarbonylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The IUPAC name of (1S,5R,6S,7S)-3-(4-ethoxycarbonylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 23309602) is (1S,5R,6S,7S)-3-(4-ethoxycarbonylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.
What is the SMILES notation for (1S,5R,6S,7S)-3-(4-ethoxycarbonylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The canonical SMILES for (1S,5R,6S,7S)-3-(4-ethoxycarbonylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is CCOC(=O)c1ccc(N2C[C@@]34C=C[C@H](O3)[C@@H](C(=O)O)[C@H]4C2=O)cc1.
What is the InChIKey of (1S,5R,6S,7S)-3-(4-ethoxycarbonylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The InChIKey is HFONFDOIGODJRZ-MOROJQBDSA-N. The full InChI is InChI=1S/C18H17NO6/c1-2-24-17(23)10-3-5-11(6-4-10)19-9-18-8-7-12(25-18)13(16(21)22)14(18)15(19)20/h3-8,12-14H,2,9H2,1H3,(H,21,22)/t12-,13+,14-,18+/m0/s1.
What are the key properties of (1S,5R,6S,7S)-3-(4-ethoxycarbonylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
(1S,5R,6S,7S)-3-(4-ethoxycarbonylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 343.34 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S,7S)-3-(4-ethoxycarbonylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 23309602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).