ethyl (4S)-7-cyano-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate

C12H16N2O2 — CID 126668238

IUPACethyl (4S)-7-cyano-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate
SMILESCCOC(=O)N1C2CC(C#N)CC1[C@H]1CC21
InChIInChI=1S/C12H16N2O2/c1-2-16-12(15)14-10-3-7(6-13)4-11(14)9-5-8(9)10/h7-11H,2-5H2,1H3/t7?,8-,9?,10?,11?/m0/s1
InChIKeyYMLWAGZMOJXQQM-YUMZJUHSSA-N
MW220.27 g/mol
LogP1.77
Rot. Bonds1

About ethyl (4S)-7-cyano-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate

ethyl (4S)-7-cyano-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate (PubChem CID 126668238) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is ethyl (4S)-7-cyano-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-7-cyano-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate
PubChem CID126668238
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Nameethyl (4S)-7-cyano-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate
SMILESCCOC(=O)N1C2CC(C#N)CC1[C@H]1CC21
InChIInChI=1S/C12H16N2O2/c1-2-16-12(15)14-10-3-7(6-13)4-11(14)9-5-8(9)10/h7-11H,2-5H2,1H3/t7?,8-,9?,10?,11?/m0/s1
InChIKeyYMLWAGZMOJXQQM-YUMZJUHSSA-N
XLogP1.77
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R,4S)-7-hydroxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate
CID 126652664
N-(3-cyanocyclobutyl)propanamide
CID 156794436
ethyl (2S,5R)-8-benzoyloxy-10-azatricyclo[4.3.1.02,5]decane-10-carboxylate
CID 149067445
ethyl (6R,7S)-6,7-dimethyl-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 126653085
ethyl 2-ethynyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 87901165
ethyl 3-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70658238
ethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 11062780
tert-butyl (5R,7R)-7-(aminomethyl)-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 144774292
benzyl (1R,5R)-3-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043320
ethyl (1S,3R,6R,7R)-4-azatricyclo[4.2.1.03,7]nonane-4-carboxylate
CID 129460925
ethyl 1-amino-3-cyanocyclopentane-1-carboxylate
CID 163217382
ethyl 4-(2,2-dicyanoethenyl)piperazine-1-carboxylate
CID 110190559

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-7-cyano-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate?
The IUPAC name of ethyl (4S)-7-cyano-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate (CID 126668238) is ethyl (4S)-7-cyano-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate.
What is the SMILES notation for ethyl (4S)-7-cyano-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate?
The canonical SMILES for ethyl (4S)-7-cyano-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate is CCOC(=O)N1C2CC(C#N)CC1[C@H]1CC21.
What is the InChIKey of ethyl (4S)-7-cyano-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate?
The InChIKey is YMLWAGZMOJXQQM-YUMZJUHSSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-2-16-12(15)14-10-3-7(6-13)4-11(14)9-5-8(9)10/h7-11H,2-5H2,1H3/t7?,8-,9?,10?,11?/m0/s1.
What are the key properties of ethyl (4S)-7-cyano-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate?
ethyl (4S)-7-cyano-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate has a molecular weight of 220.27 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-7-cyano-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate is sourced from PubChem (CID 126668238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).