tert-butyl (1S,4R,9S,10S)-12-(2-ethoxyacetyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-3-carboxylate

C20H34N2O4 — CID 110142325

IUPACtert-butyl (1S,4R,9S,10S)-12-(2-ethoxyacetyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-3-carboxylate
SMILESCCOCC(=O)N1[C@@H]2CN(C(=O)OC(C)(C)C)[C@@H]3CCCC[C@H]1[C@]3(C)C2
InChIInChI=1S/C20H34N2O4/c1-6-25-13-17(23)22-14-11-20(5)15(9-7-8-10-16(20)22)21(12-14)18(24)26-19(2,3)4/h14-16H,6-13H2,1-5H3/t14-,15+,16-,20+/m0/s1
InChIKeyLCEMKYLBNGTXCV-KSVNGYGVSA-N
MW366.50 g/mol
LogP3.19
Rot. Bonds3

About tert-butyl (1S,4R,9S,10S)-12-(2-ethoxyacetyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-3-carboxylate

tert-butyl (1S,4R,9S,10S)-12-(2-ethoxyacetyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-3-carboxylate (PubChem CID 110142325) has the molecular formula C20H34N2O4 and a molecular weight of 366.50 g/mol. Its IUPAC name is tert-butyl (1S,4R,9S,10S)-12-(2-ethoxyacetyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4R,9S,10S)-12-(2-ethoxyacetyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-3-carboxylate
PubChem CID110142325
Molecular FormulaC20H34N2O4
Molecular Weight366.50 g/mol
Exact Mass366.25
IUPAC Nametert-butyl (1S,4R,9S,10S)-12-(2-ethoxyacetyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-3-carboxylate
SMILESCCOCC(=O)N1[C@@H]2CN(C(=O)OC(C)(C)C)[C@@H]3CCCC[C@H]1[C@]3(C)C2
InChIInChI=1S/C20H34N2O4/c1-6-25-13-17(23)22-14-11-20(5)15(9-7-8-10-16(20)22)21(12-14)18(24)26-19(2,3)4/h14-16H,6-13H2,1-5H3/t14-,15+,16-,20+/m0/s1
InChIKeyLCEMKYLBNGTXCV-KSVNGYGVSA-N
XLogP3.19
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4R,9S,10S)-12-(2-ethoxyacetyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-3-carboxylate?
The IUPAC name of tert-butyl (1S,4R,9S,10S)-12-(2-ethoxyacetyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-3-carboxylate (CID 110142325) is tert-butyl (1S,4R,9S,10S)-12-(2-ethoxyacetyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,4R,9S,10S)-12-(2-ethoxyacetyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,4R,9S,10S)-12-(2-ethoxyacetyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-3-carboxylate is CCOCC(=O)N1[C@@H]2CN(C(=O)OC(C)(C)C)[C@@H]3CCCC[C@H]1[C@]3(C)C2.
What is the InChIKey of tert-butyl (1S,4R,9S,10S)-12-(2-ethoxyacetyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-3-carboxylate?
The InChIKey is LCEMKYLBNGTXCV-KSVNGYGVSA-N. The full InChI is InChI=1S/C20H34N2O4/c1-6-25-13-17(23)22-14-11-20(5)15(9-7-8-10-16(20)22)21(12-14)18(24)26-19(2,3)4/h14-16H,6-13H2,1-5H3/t14-,15+,16-,20+/m0/s1.
What are the key properties of tert-butyl (1S,4R,9S,10S)-12-(2-ethoxyacetyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-3-carboxylate?
tert-butyl (1S,4R,9S,10S)-12-(2-ethoxyacetyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-3-carboxylate has a molecular weight of 366.50 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4R,9S,10S)-12-(2-ethoxyacetyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-3-carboxylate is sourced from PubChem (CID 110142325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).