tert-butyl (9R)-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxylate

C20H26N2O2 — CID 101227937

IUPACtert-butyl (9R)-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxylate
SMILESCC(C)=C[C@@H]1c2cccc3[nH]cc(c23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H26N2O2/c1-13(2)11-17-15-7-6-8-16-18(15)14(12-21-16)9-10-22(17)19(23)24-20(3,4)5/h6-8,11-12,17,21H,9-10H2,1-5H3/t17-/m1/s1
InChIKeyJGFONRKXBZXMMH-QGZVFWFLSA-N
MW326.44 g/mol
LogP4.97
Rot. Bonds1

About tert-butyl (9R)-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxylate

tert-butyl (9R)-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxylate (PubChem CID 101227937) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is tert-butyl (9R)-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxylate.

Molecular Properties

Compound Nametert-butyl (9R)-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxylate
PubChem CID101227937
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Nametert-butyl (9R)-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxylate
SMILESCC(C)=C[C@@H]1c2cccc3[nH]cc(c23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H26N2O2/c1-13(2)11-17-15-7-6-8-16-18(15)14(12-21-16)9-10-22(17)19(23)24-20(3,4)5/h6-8,11-12,17,21H,9-10H2,1-5H3/t17-/m1/s1
InChIKeyJGFONRKXBZXMMH-QGZVFWFLSA-N
XLogP4.97
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl (9R)-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxylate with MolForge

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Related Compounds

methyl (11S)-10-acetyl-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylate
CID 22295730
tert-butyl 6-fluoro-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 172696488
tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86327718
tert-butyl (7R)-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene-5-carboxylate
CID 124567123
tert-butyl 6-chloro-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 153167074
(9R,11S)-3,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylic acid
CID 50900345
tert-butyl 5-iodo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 171086813
tert-butyl (1S)-1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95473848
tert-butyl 1-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 56849682
6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 57367955
tert-butyl 4-(3-formyl-1H-indol-4-yl)piperazine-1-carboxylate
CID 87356354
tert-butyl 1,5-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 149428557

Frequently Asked Questions

What is the IUPAC name of tert-butyl (9R)-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxylate?
The IUPAC name of tert-butyl (9R)-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxylate (CID 101227937) is tert-butyl (9R)-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxylate.
What is the SMILES notation for tert-butyl (9R)-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxylate?
The canonical SMILES for tert-butyl (9R)-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxylate is CC(C)=C[C@@H]1c2cccc3[nH]cc(c23)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (9R)-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxylate?
The InChIKey is JGFONRKXBZXMMH-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-13(2)11-17-15-7-6-8-16-18(15)14(12-21-16)9-10-22(17)19(23)24-20(3,4)5/h6-8,11-12,17,21H,9-10H2,1-5H3/t17-/m1/s1.
What are the key properties of tert-butyl (9R)-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxylate?
tert-butyl (9R)-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxylate has a molecular weight of 326.44 g/mol, XLogP of 4.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (9R)-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxylate is sourced from PubChem (CID 101227937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).