tert-butyl 7-methoxy-2-azatetracyclo[9.2.2.01,9.03,8]pentadeca-3(8),4,6,9-tetraene-11-carboxylate

C20H25NO3 — CID 176682744

IUPACtert-butyl 7-methoxy-2-azatetracyclo[9.2.2.01,9.03,8]pentadeca-3(8),4,6,9-tetraene-11-carboxylate
SMILESCOc1cccc2c1C1=CC3(C(=O)OC(C)(C)C)CCC1(CC3)N2
InChIInChI=1S/C20H25NO3/c1-18(2,3)24-17(22)19-8-10-20(11-9-19)13(12-19)16-14(21-20)6-5-7-15(16)23-4/h5-7,12,21H,8-11H2,1-4H3
InChIKeyJLANNUGMNCPXPL-UHFFFAOYSA-N
MW327.42 g/mol
LogP4.16
Rot. Bonds2

About tert-butyl 7-methoxy-2-azatetracyclo[9.2.2.01,9.03,8]pentadeca-3(8),4,6,9-tetraene-11-carboxylate

tert-butyl 7-methoxy-2-azatetracyclo[9.2.2.01,9.03,8]pentadeca-3(8),4,6,9-tetraene-11-carboxylate (PubChem CID 176682744) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is tert-butyl 7-methoxy-2-azatetracyclo[9.2.2.01,9.03,8]pentadeca-3(8),4,6,9-tetraene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-methoxy-2-azatetracyclo[9.2.2.01,9.03,8]pentadeca-3(8),4,6,9-tetraene-11-carboxylate
PubChem CID176682744
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Nametert-butyl 7-methoxy-2-azatetracyclo[9.2.2.01,9.03,8]pentadeca-3(8),4,6,9-tetraene-11-carboxylate
SMILESCOc1cccc2c1C1=CC3(C(=O)OC(C)(C)C)CCC1(CC3)N2
InChIInChI=1S/C20H25NO3/c1-18(2,3)24-17(22)19-8-10-20(11-9-19)13(12-19)16-14(21-20)6-5-7-15(16)23-4/h5-7,12,21H,8-11H2,1-4H3
InChIKeyJLANNUGMNCPXPL-UHFFFAOYSA-N
XLogP4.16
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 7-methoxy-2-azatetracyclo[9.2.2.01,9.03,8]pentadeca-3(8),4,6,9-tetraene-11-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-methoxy-2-azatetracyclo[9.2.2.01,9.03,8]pentadeca-3(8),4,6,9-tetraene-11-carboxylate?
The IUPAC name of tert-butyl 7-methoxy-2-azatetracyclo[9.2.2.01,9.03,8]pentadeca-3(8),4,6,9-tetraene-11-carboxylate (CID 176682744) is tert-butyl 7-methoxy-2-azatetracyclo[9.2.2.01,9.03,8]pentadeca-3(8),4,6,9-tetraene-11-carboxylate.
What is the SMILES notation for tert-butyl 7-methoxy-2-azatetracyclo[9.2.2.01,9.03,8]pentadeca-3(8),4,6,9-tetraene-11-carboxylate?
The canonical SMILES for tert-butyl 7-methoxy-2-azatetracyclo[9.2.2.01,9.03,8]pentadeca-3(8),4,6,9-tetraene-11-carboxylate is COc1cccc2c1C1=CC3(C(=O)OC(C)(C)C)CCC1(CC3)N2.
What is the InChIKey of tert-butyl 7-methoxy-2-azatetracyclo[9.2.2.01,9.03,8]pentadeca-3(8),4,6,9-tetraene-11-carboxylate?
The InChIKey is JLANNUGMNCPXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-18(2,3)24-17(22)19-8-10-20(11-9-19)13(12-19)16-14(21-20)6-5-7-15(16)23-4/h5-7,12,21H,8-11H2,1-4H3.
What are the key properties of tert-butyl 7-methoxy-2-azatetracyclo[9.2.2.01,9.03,8]pentadeca-3(8),4,6,9-tetraene-11-carboxylate?
tert-butyl 7-methoxy-2-azatetracyclo[9.2.2.01,9.03,8]pentadeca-3(8),4,6,9-tetraene-11-carboxylate has a molecular weight of 327.42 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-methoxy-2-azatetracyclo[9.2.2.01,9.03,8]pentadeca-3(8),4,6,9-tetraene-11-carboxylate is sourced from PubChem (CID 176682744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).