[(1S,13R)-1,13-diethyl-10-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] acetate

C19H27NO2 — CID 90679092

IUPAC[(1S,13R)-1,13-diethyl-10-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] acetate
SMILESCC[C@H]1C2Cc3ccc(OC(C)=O)cc3[C@@]1(CC)CCN2C
InChIInChI=1S/C19H27NO2/c1-5-16-18-11-14-7-8-15(22-13(3)21)12-17(14)19(16,6-2)9-10-20(18)4/h7-8,12,16,18H,5-6,9-11H2,1-4H3/t16-,18?,19-/m0/s1
InChIKeySSFOSPXVLHIKRY-NMBLWERJSA-N
MW301.43 g/mol
LogP3.55
Rot. Bonds3

About [(1S,13R)-1,13-diethyl-10-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] acetate

[(1S,13R)-1,13-diethyl-10-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] acetate (PubChem CID 90679092) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is [(1S,13R)-1,13-diethyl-10-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] acetate.

Molecular Properties

Compound Name[(1S,13R)-1,13-diethyl-10-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] acetate
PubChem CID90679092
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name[(1S,13R)-1,13-diethyl-10-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] acetate
SMILESCC[C@H]1C2Cc3ccc(OC(C)=O)cc3[C@@]1(CC)CCN2C
InChIInChI=1S/C19H27NO2/c1-5-16-18-11-14-7-8-15(22-13(3)21)12-17(14)19(16,6-2)9-10-20(18)4/h7-8,12,16,18H,5-6,9-11H2,1-4H3/t16-,18?,19-/m0/s1
InChIKeySSFOSPXVLHIKRY-NMBLWERJSA-N
XLogP3.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(1S,13R)-1,13-diethyl-4-methoxy-10-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 90679103
(1S,9R,13R)-1-ethyl-4-methoxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 71167641
(1R,9S,13S)-1-ethyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 3048844
(1S,13S)-13-ethyl-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 90679076
1-[(1S,9R,10S)-4-methoxy-17-methyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]ethanone
CID 118583907
chloromethyl [(1R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] carbonate;ethane
CID 142456661
[(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (2S,3S)-2-acetamido-3-methylpentanoate
CID 177367017
(2S)-N-[2-[(1S,9R,13R)-4-methoxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethyl]-5-oxopyrrolidine-2-carboxamide
CID 118972899
ethyl 2-[[(13S)-10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]oxycarbonylamino]acetate
CID 90673763
(17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl) 2-amino-3-methylbutanoate
CID 142456658
[(1S)-1-butyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 142456656
[(1S,9R,10R)-17-[(2-hydroxycyclopropyl)methyl]-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] acetate
CID 54362154

Frequently Asked Questions

What is the IUPAC name of [(1S,13R)-1,13-diethyl-10-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] acetate?
The IUPAC name of [(1S,13R)-1,13-diethyl-10-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] acetate (CID 90679092) is [(1S,13R)-1,13-diethyl-10-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] acetate.
What is the SMILES notation for [(1S,13R)-1,13-diethyl-10-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] acetate?
The canonical SMILES for [(1S,13R)-1,13-diethyl-10-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] acetate is CC[C@H]1C2Cc3ccc(OC(C)=O)cc3[C@@]1(CC)CCN2C.
What is the InChIKey of [(1S,13R)-1,13-diethyl-10-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] acetate?
The InChIKey is SSFOSPXVLHIKRY-NMBLWERJSA-N. The full InChI is InChI=1S/C19H27NO2/c1-5-16-18-11-14-7-8-15(22-13(3)21)12-17(14)19(16,6-2)9-10-20(18)4/h7-8,12,16,18H,5-6,9-11H2,1-4H3/t16-,18?,19-/m0/s1.
What are the key properties of [(1S,13R)-1,13-diethyl-10-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] acetate?
[(1S,13R)-1,13-diethyl-10-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] acetate has a molecular weight of 301.43 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,13R)-1,13-diethyl-10-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] acetate is sourced from PubChem (CID 90679092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).