tert-butyl (5S,9S)-9-(2-ethoxy-2-oxoethoxy)-3-azabicyclo[3.3.2]decane-3-carboxylate

C18H31NO5 — CID 146663970

IUPACtert-butyl (5S,9S)-9-(2-ethoxy-2-oxoethoxy)-3-azabicyclo[3.3.2]decane-3-carboxylate
SMILESCCOC(=O)CO[C@H]1C[C@@H]2CCCC1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C18H31NO5/c1-5-22-16(20)12-23-15-9-13-7-6-8-14(15)11-19(10-13)17(21)24-18(2,3)4/h13-15H,5-12H2,1-4H3/t13-,14?,15-/m0/s1
InChIKeyQWBQPEDQBCJBTM-LWEDLAQUSA-N
MW341.45 g/mol
LogP2.99
Rot. Bonds4

About tert-butyl (5S,9S)-9-(2-ethoxy-2-oxoethoxy)-3-azabicyclo[3.3.2]decane-3-carboxylate

tert-butyl (5S,9S)-9-(2-ethoxy-2-oxoethoxy)-3-azabicyclo[3.3.2]decane-3-carboxylate (PubChem CID 146663970) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is tert-butyl (5S,9S)-9-(2-ethoxy-2-oxoethoxy)-3-azabicyclo[3.3.2]decane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S,9S)-9-(2-ethoxy-2-oxoethoxy)-3-azabicyclo[3.3.2]decane-3-carboxylate
PubChem CID146663970
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC Nametert-butyl (5S,9S)-9-(2-ethoxy-2-oxoethoxy)-3-azabicyclo[3.3.2]decane-3-carboxylate
SMILESCCOC(=O)CO[C@H]1C[C@@H]2CCCC1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C18H31NO5/c1-5-22-16(20)12-23-15-9-13-7-6-8-14(15)11-19(10-13)17(21)24-18(2,3)4/h13-15H,5-12H2,1-4H3/t13-,14?,15-/m0/s1
InChIKeyQWBQPEDQBCJBTM-LWEDLAQUSA-N
XLogP2.99
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (5S,9S)-9-(2-ethoxy-2-oxoethoxy)-3-azabicyclo[3.3.2]decane-3-carboxylate with MolForge

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Related Compounds

tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl 9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 22594529
tert-butyl 4-(aminomethyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate
CID 83919928
tert-butyl 4-(aminomethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 82380907
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 97111748
tert-butyl 9-(2-ethoxy-2-oxoethoxy)-3-azaspiro[5.5]undecane-3-carboxylate
CID 178069186
tert-butyl (1S,5R)-6-(2-ethoxy-2-oxoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175863008
tert-butyl 3-(3-aminocyclobutyl)azetidine-1-carboxylate
CID 155890892
tert-butyl (3R)-3-hydroxy-8-azabicyclo[4.3.1]decane-8-carboxylate
CID 146663971
tert-butyl 5-azatricyclo[5.2.1.03,9]decane-5-carboxylate
CID 155401752
tert-butyl 3-[(2-ethoxy-2-oxoethyl)amino]azetidine-1-carboxylate
CID 63303097

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S,9S)-9-(2-ethoxy-2-oxoethoxy)-3-azabicyclo[3.3.2]decane-3-carboxylate?
The IUPAC name of tert-butyl (5S,9S)-9-(2-ethoxy-2-oxoethoxy)-3-azabicyclo[3.3.2]decane-3-carboxylate (CID 146663970) is tert-butyl (5S,9S)-9-(2-ethoxy-2-oxoethoxy)-3-azabicyclo[3.3.2]decane-3-carboxylate.
What is the SMILES notation for tert-butyl (5S,9S)-9-(2-ethoxy-2-oxoethoxy)-3-azabicyclo[3.3.2]decane-3-carboxylate?
The canonical SMILES for tert-butyl (5S,9S)-9-(2-ethoxy-2-oxoethoxy)-3-azabicyclo[3.3.2]decane-3-carboxylate is CCOC(=O)CO[C@H]1C[C@@H]2CCCC1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl (5S,9S)-9-(2-ethoxy-2-oxoethoxy)-3-azabicyclo[3.3.2]decane-3-carboxylate?
The InChIKey is QWBQPEDQBCJBTM-LWEDLAQUSA-N. The full InChI is InChI=1S/C18H31NO5/c1-5-22-16(20)12-23-15-9-13-7-6-8-14(15)11-19(10-13)17(21)24-18(2,3)4/h13-15H,5-12H2,1-4H3/t13-,14?,15-/m0/s1.
What are the key properties of tert-butyl (5S,9S)-9-(2-ethoxy-2-oxoethoxy)-3-azabicyclo[3.3.2]decane-3-carboxylate?
tert-butyl (5S,9S)-9-(2-ethoxy-2-oxoethoxy)-3-azabicyclo[3.3.2]decane-3-carboxylate has a molecular weight of 341.45 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S,9S)-9-(2-ethoxy-2-oxoethoxy)-3-azabicyclo[3.3.2]decane-3-carboxylate is sourced from PubChem (CID 146663970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).