ethyl (1S,2S,4S,5R,6R)-5-cyano-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate

C13H17NO4 — CID 102597149

IUPACethyl (1S,2S,4S,5R,6R)-5-cyano-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate
SMILESCCOC(=O)[C@@]12C[C@H]1[C@H](C#N)[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C13H17NO4/c1-4-16-11(15)13-5-8(13)7(6-14)9-10(13)18-12(2,3)17-9/h7-10H,4-5H2,1-3H3/t7-,8-,9+,10+,13-/m0/s1
InChIKeyHPULNNZYMTZMMB-PEKFWTHZSA-N
MW251.28 g/mol
LogP1.23
Rot. Bonds2

About ethyl (1S,2S,4S,5R,6R)-5-cyano-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate

ethyl (1S,2S,4S,5R,6R)-5-cyano-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate (PubChem CID 102597149) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is ethyl (1S,2S,4S,5R,6R)-5-cyano-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4S,5R,6R)-5-cyano-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate
PubChem CID102597149
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Nameethyl (1S,2S,4S,5R,6R)-5-cyano-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate
SMILESCCOC(=O)[C@@]12C[C@H]1[C@H](C#N)[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C13H17NO4/c1-4-16-11(15)13-5-8(13)7(6-14)9-10(13)18-12(2,3)17-9/h7-10H,4-5H2,1-3H3/t7-,8-,9+,10+,13-/m0/s1
InChIKeyHPULNNZYMTZMMB-PEKFWTHZSA-N
XLogP1.23
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (1S,2S,4S,5R,6R)-5-cyano-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate with MolForge

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Related Compounds

ethyl (1R,2R,6S)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate
CID 118123350
ethyl (1S,2S,4S,6R)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-4-carboxylate
CID 155185116
ethyl (3aS,6R,6aR)-4-amino-6-ethoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
CID 101435584
ethyl (1R,2S,6S)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate
CID 58392617
ethyl (1R,2S,6S,8R)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecane-8-carboxylate
CID 129438708
trans-ethyl (1S,2R)-2-cyano-1-fluorocyclopropane-1-carboxylate
CID 134845665
ethyl (1S,6S)-9-acetyl-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undecane-7-carboxylate
CID 154793026
ethyl (1R,2S,4S,5R,6S)-5-[2-chloro-6-[(3-fluorophenyl)methylamino]purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate
CID 11202868
ethyl 1-amino-3-cyanocyclopentane-1-carboxylate
CID 163217382
ethyl 1-cyano-2-fluorocyclopropane-1-carboxylate
CID 117058548
ethyl (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 45090035
ethyl 1-cyano-3-ethylcyclobutane-1-carboxylate
CID 79560172

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,4S,5R,6R)-5-cyano-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate?
The IUPAC name of ethyl (1S,2S,4S,5R,6R)-5-cyano-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate (CID 102597149) is ethyl (1S,2S,4S,5R,6R)-5-cyano-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4S,5R,6R)-5-cyano-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate?
The canonical SMILES for ethyl (1S,2S,4S,5R,6R)-5-cyano-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate is CCOC(=O)[C@@]12C[C@H]1[C@H](C#N)[C@H]1OC(C)(C)O[C@H]12.
What is the InChIKey of ethyl (1S,2S,4S,5R,6R)-5-cyano-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate?
The InChIKey is HPULNNZYMTZMMB-PEKFWTHZSA-N. The full InChI is InChI=1S/C13H17NO4/c1-4-16-11(15)13-5-8(13)7(6-14)9-10(13)18-12(2,3)17-9/h7-10H,4-5H2,1-3H3/t7-,8-,9+,10+,13-/m0/s1.
What are the key properties of ethyl (1S,2S,4S,5R,6R)-5-cyano-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate?
ethyl (1S,2S,4S,5R,6R)-5-cyano-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate has a molecular weight of 251.28 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,4S,5R,6R)-5-cyano-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate is sourced from PubChem (CID 102597149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).