ethyl (1R,4R,5S,8R)-6-oxo-12-azatricyclo[6.3.1.04,12]dodecane-5-carboxylate

C14H21NO3 — CID 102174312

IUPACethyl (1R,4R,5S,8R)-6-oxo-12-azatricyclo[6.3.1.04,12]dodecane-5-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C[C@H]2CCC[C@@H]3CC[C@H]1N32
InChIInChI=1S/C14H21NO3/c1-2-18-14(17)13-11-7-6-9-4-3-5-10(15(9)11)8-12(13)16/h9-11,13H,2-8H2,1H3/t9-,10-,11-,13+/m1/s1
InChIKeyCZCKCNWGGRFLJB-UZWSLXQKSA-N
MW251.33 g/mol
LogP1.52
Rot. Bonds2

About ethyl (1R,4R,5S,8R)-6-oxo-12-azatricyclo[6.3.1.04,12]dodecane-5-carboxylate

ethyl (1R,4R,5S,8R)-6-oxo-12-azatricyclo[6.3.1.04,12]dodecane-5-carboxylate (PubChem CID 102174312) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl (1R,4R,5S,8R)-6-oxo-12-azatricyclo[6.3.1.04,12]dodecane-5-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4R,5S,8R)-6-oxo-12-azatricyclo[6.3.1.04,12]dodecane-5-carboxylate
PubChem CID102174312
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nameethyl (1R,4R,5S,8R)-6-oxo-12-azatricyclo[6.3.1.04,12]dodecane-5-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C[C@H]2CCC[C@@H]3CC[C@H]1N32
InChIInChI=1S/C14H21NO3/c1-2-18-14(17)13-11-7-6-9-4-3-5-10(15(9)11)8-12(13)16/h9-11,13H,2-8H2,1H3/t9-,10-,11-,13+/m1/s1
InChIKeyCZCKCNWGGRFLJB-UZWSLXQKSA-N
XLogP1.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (1R,4R,5S,8R)-6-oxo-12-azatricyclo[6.3.1.04,12]dodecane-5-carboxylate with MolForge

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Related Compounds

4-O-ethyl 2-O-methyl (1S,2S,4S,5R,9R)-3-oxo-13-azatricyclo[7.3.1.05,13]tridecane-2,4-dicarboxylate
CID 94347321
8-O-tert-butyl 2-O-ethyl 3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 155921106
ethyl 2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-3-carboxylate
CID 130432586
3-O-tert-butyl 6-O-ethyl (1S,5S,6R)-9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate
CID 98119910
3-O-tert-butyl 6-O-ethyl (1R,5S,6S)-9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate
CID 95567742
8-O-tert-butyl 2-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 170903619
ethyl 3,7-dioxo-1,2,5,6,8,8a-hexahydroindolizine-8-carboxylate
CID 13179720
tert-butyl 8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 70276804
cis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 15253094
ethyl (1R,2S,8aS)-1-amino-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-2-carboxylate
CID 25418924
ethyl (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 94077568
ethyl (7S)-3,7-dimethyl-2-oxocycloheptane-1-carboxylate
CID 11789100

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4R,5S,8R)-6-oxo-12-azatricyclo[6.3.1.04,12]dodecane-5-carboxylate?
The IUPAC name of ethyl (1R,4R,5S,8R)-6-oxo-12-azatricyclo[6.3.1.04,12]dodecane-5-carboxylate (CID 102174312) is ethyl (1R,4R,5S,8R)-6-oxo-12-azatricyclo[6.3.1.04,12]dodecane-5-carboxylate.
What is the SMILES notation for ethyl (1R,4R,5S,8R)-6-oxo-12-azatricyclo[6.3.1.04,12]dodecane-5-carboxylate?
The canonical SMILES for ethyl (1R,4R,5S,8R)-6-oxo-12-azatricyclo[6.3.1.04,12]dodecane-5-carboxylate is CCOC(=O)[C@@H]1C(=O)C[C@H]2CCC[C@@H]3CC[C@H]1N32.
What is the InChIKey of ethyl (1R,4R,5S,8R)-6-oxo-12-azatricyclo[6.3.1.04,12]dodecane-5-carboxylate?
The InChIKey is CZCKCNWGGRFLJB-UZWSLXQKSA-N. The full InChI is InChI=1S/C14H21NO3/c1-2-18-14(17)13-11-7-6-9-4-3-5-10(15(9)11)8-12(13)16/h9-11,13H,2-8H2,1H3/t9-,10-,11-,13+/m1/s1.
What are the key properties of ethyl (1R,4R,5S,8R)-6-oxo-12-azatricyclo[6.3.1.04,12]dodecane-5-carboxylate?
ethyl (1R,4R,5S,8R)-6-oxo-12-azatricyclo[6.3.1.04,12]dodecane-5-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4R,5S,8R)-6-oxo-12-azatricyclo[6.3.1.04,12]dodecane-5-carboxylate is sourced from PubChem (CID 102174312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).