(1R,5S,6R,7S)-3-(1-ethoxycarbonylpiperidin-4-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C17H21N2O6- — CID 11904887

IUPAC(1R,5S,6R,7S)-3-(1-ethoxycarbonylpiperidin-4-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCOC(=O)N1CCC(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)[O-])[C@@H]4C2=O)CC1
InChIInChI=1S/C17H22N2O6/c1-2-24-16(23)18-7-4-10(5-8-18)19-9-17-6-3-11(25-17)12(15(21)22)13(17)14(19)20/h3,6,10-13H,2,4-5,7-9H2,1H3,(H,21,22)/p-1/t11-,12-,13+,17-/m0/s1
InChIKeyLAQBVXSPDDEIAL-JRATXPSKSA-M
MW349.36 g/mol
LogP-0.86
Rot. Bonds3

About (1R,5S,6R,7S)-3-(1-ethoxycarbonylpiperidin-4-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

(1R,5S,6R,7S)-3-(1-ethoxycarbonylpiperidin-4-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 11904887) has the molecular formula C17H21N2O6- and a molecular weight of 349.36 g/mol. Its IUPAC name is (1R,5S,6R,7S)-3-(1-ethoxycarbonylpiperidin-4-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Name(1R,5S,6R,7S)-3-(1-ethoxycarbonylpiperidin-4-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID11904887
Molecular FormulaC17H21N2O6-
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Name(1R,5S,6R,7S)-3-(1-ethoxycarbonylpiperidin-4-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCOC(=O)N1CCC(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)[O-])[C@@H]4C2=O)CC1
InChIInChI=1S/C17H22N2O6/c1-2-24-16(23)18-7-4-10(5-8-18)19-9-17-6-3-11(25-17)12(15(21)22)13(17)14(19)20/h3,6,10-13H,2,4-5,7-9H2,1H3,(H,21,22)/p-1/t11-,12-,13+,17-/m0/s1
InChIKeyLAQBVXSPDDEIAL-JRATXPSKSA-M
XLogP-0.86
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,5S,6R,7S)-3-(1-ethoxycarbonylpiperidin-4-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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,7S)-3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18555937
ethyl 4-[(5S,7R)-6-[(2-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate
CID 86810289
ethyl (1S,5R,6S,7R)-3-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 51422139
(1R,5R,6R,7R)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 124774981
(1S,5S,6S,7R)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 6543272
2-methylpropyl (5S,7R)-3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 86810251
methyl 3-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 3154639
(1S,5R,6R,7R)-3-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 705742
(1R,5S,6S,7R)-3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 22851922
(1S,5S,6R,7R)-3-[(2R)-butan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7088157
(1S,5S,6R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7088469

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7S)-3-(1-ethoxycarbonylpiperidin-4-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of (1R,5S,6R,7S)-3-(1-ethoxycarbonylpiperidin-4-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 11904887) is (1R,5S,6R,7S)-3-(1-ethoxycarbonylpiperidin-4-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for (1R,5S,6R,7S)-3-(1-ethoxycarbonylpiperidin-4-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for (1R,5S,6R,7S)-3-(1-ethoxycarbonylpiperidin-4-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CCOC(=O)N1CCC(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)[O-])[C@@H]4C2=O)CC1.
What is the InChIKey of (1R,5S,6R,7S)-3-(1-ethoxycarbonylpiperidin-4-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is LAQBVXSPDDEIAL-JRATXPSKSA-M. The full InChI is InChI=1S/C17H22N2O6/c1-2-24-16(23)18-7-4-10(5-8-18)19-9-17-6-3-11(25-17)12(15(21)22)13(17)14(19)20/h3,6,10-13H,2,4-5,7-9H2,1H3,(H,21,22)/p-1/t11-,12-,13+,17-/m0/s1.
What are the key properties of (1R,5S,6R,7S)-3-(1-ethoxycarbonylpiperidin-4-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
(1R,5S,6R,7S)-3-(1-ethoxycarbonylpiperidin-4-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 349.36 g/mol, XLogP of -0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,7S)-3-(1-ethoxycarbonylpiperidin-4-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 11904887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).