tert-butyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate

C21H23NO3 — CID 10871450

IUPACtert-butyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate
SMILESCC(C)(C)OC(=O)N1OC2(C)c3ccccc3C1(C)c1ccccc12
InChIInChI=1S/C21H23NO3/c1-19(2,3)24-18(23)22-20(4)14-10-6-8-12-16(14)21(5,25-22)17-13-9-7-11-15(17)20/h6-13H,1-5H3
InChIKeyHXEVWJAZKOHQHR-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.71
Rot. Bonds

About tert-butyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate

tert-butyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate (PubChem CID 10871450) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is tert-butyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate
PubChem CID10871450
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Nametert-butyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate
SMILESCC(C)(C)OC(=O)N1OC2(C)c3ccccc3C1(C)c1ccccc12
InChIInChI=1S/C21H23NO3/c1-19(2,3)24-18(23)22-20(4)14-10-6-8-12-16(14)21(5,25-22)17-13-9-7-11-15(17)20/h6-13H,1-5H3
InChIKeyHXEVWJAZKOHQHR-UHFFFAOYSA-N
XLogP4.71
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate with MolForge

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Related Compounds

2,2,2-trichloroethyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate
CID 11144104
(1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-16-yl)-(2,4,6-trimethylphenyl)methanone
CID 15255918
tert-butyl (4R)-4-methyl-2,2-dioxo-4-phenyloxathiazolidine-3-carboxylate
CID 171592514
tert-butyl 2-[(1R,3S)-1,3-dimethyl-1,3-diphenylisoindol-2-yl]oxypropanoate
CID 11797520
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CID 11515617
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CID 101106252
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CID 162341916
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CID 175526815
tert-butyl 3-methyl-2-oxo-1H-indole-3-carboxylate
CID 122220537
tert-butyl 9,10-dimethyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate
CID 71188473
tert-butyl (2R)-2-methyl-2-phenylpiperidine-1-carboxylate
CID 102345334
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CID 146553615

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate?
The IUPAC name of tert-butyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate (CID 10871450) is tert-butyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate.
What is the SMILES notation for tert-butyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate?
The canonical SMILES for tert-butyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate is CC(C)(C)OC(=O)N1OC2(C)c3ccccc3C1(C)c1ccccc12.
What is the InChIKey of tert-butyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate?
The InChIKey is HXEVWJAZKOHQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-19(2,3)24-18(23)22-20(4)14-10-6-8-12-16(14)21(5,25-22)17-13-9-7-11-15(17)20/h6-13H,1-5H3.
What are the key properties of tert-butyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate?
tert-butyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 4.71, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate is sourced from PubChem (CID 10871450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).