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

C15H21NO5 — CID 663450

IUPACethyl (1S,5R,7S)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCOC(=O)C1[C@@H]2C=C[C@]3(CN(CCCOC)C(=O)[C@H]13)O2
InChIInChI=1S/C15H21NO5/c1-3-20-14(18)11-10-5-6-15(21-10)9-16(7-4-8-19-2)13(17)12(11)15/h5-6,10-12H,3-4,7-9H2,1-2H3/t10-,11?,12-,15+/m0/s1
InChIKeyNLUZJOIRSXXCLK-HSFPCVPJSA-N
MW295.34 g/mol
LogP0.37
Rot. Bonds6

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

ethyl (1S,5R,7S)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 663450) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is ethyl (1S,5R,7S)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5R,7S)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID663450
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Nameethyl (1S,5R,7S)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCOC(=O)C1[C@@H]2C=C[C@]3(CN(CCCOC)C(=O)[C@H]13)O2
InChIInChI=1S/C15H21NO5/c1-3-20-14(18)11-10-5-6-15(21-10)9-16(7-4-8-19-2)13(17)12(11)15/h5-6,10-12H,3-4,7-9H2,1-2H3/t10-,11?,12-,15+/m0/s1
InChIKeyNLUZJOIRSXXCLK-HSFPCVPJSA-N
XLogP0.37
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1R,5S,6S,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 98148416
propyl (1S,5R,6R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11878516
ethyl (1R,5R,6S,7R)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124837326
(1S,5S,6S,7S)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 98135371
propyl 3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 3588330
butyl (5R,7S)-3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 86810235
propyl (1S,5R,6S,7S)-3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18556295
methyl (1R,5S,6R,7S)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11875259
2-methylpropyl (1S,5S,6R,7R)-3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 6568044
(1S,5S,6R,7R)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11888433
(1R,5S,6R,7S)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11863196
ethyl (1R,5R,6S,7R)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 100966764

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5R,7S)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of ethyl (1S,5R,7S)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 663450) is ethyl (1S,5R,7S)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for ethyl (1S,5R,7S)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for ethyl (1S,5R,7S)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CCOC(=O)C1[C@@H]2C=C[C@]3(CN(CCCOC)C(=O)[C@H]13)O2.
What is the InChIKey of ethyl (1S,5R,7S)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is NLUZJOIRSXXCLK-HSFPCVPJSA-N. The full InChI is InChI=1S/C15H21NO5/c1-3-20-14(18)11-10-5-6-15(21-10)9-16(7-4-8-19-2)13(17)12(11)15/h5-6,10-12H,3-4,7-9H2,1-2H3/t10-,11?,12-,15+/m0/s1.
What are the key properties of ethyl (1S,5R,7S)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
ethyl (1S,5R,7S)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 0.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5R,7S)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 663450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).