tert-butyl 3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate

C22H32N2O5 — CID 67264350

IUPACtert-butyl 3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate
SMILESCOc1c(NC(=O)OC(C)(C)C)ccc2c1C1CCC(C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H32N2O5/c1-21(2,3)28-19(25)23-15-10-8-13-12-14-9-11-16(17(13)18(15)27-7)24(14)20(26)29-22(4,5)6/h8,10,14,16H,9,11-12H2,1-7H3,(H,23,25)
InChIKeyQRBBFGKWNBATPT-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.04
Rot. Bonds2

About tert-butyl 3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate

tert-butyl 3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate (PubChem CID 67264350) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is tert-butyl 3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate
PubChem CID67264350
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Nametert-butyl 3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate
SMILESCOc1c(NC(=O)OC(C)(C)C)ccc2c1C1CCC(C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H32N2O5/c1-21(2,3)28-19(25)23-15-10-8-13-12-14-9-11-16(17(13)18(15)27-7)24(14)20(26)29-22(4,5)6/h8,10,14,16H,9,11-12H2,1-7H3,(H,23,25)
InChIKeyQRBBFGKWNBATPT-UHFFFAOYSA-N
XLogP5.04
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate?
The IUPAC name of tert-butyl 3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate (CID 67264350) is tert-butyl 3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate.
What is the SMILES notation for tert-butyl 3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate?
The canonical SMILES for tert-butyl 3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate is COc1c(NC(=O)OC(C)(C)C)ccc2c1C1CCC(C2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate?
The InChIKey is QRBBFGKWNBATPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-21(2,3)28-19(25)23-15-10-8-13-12-14-9-11-16(17(13)18(15)27-7)24(14)20(26)29-22(4,5)6/h8,10,14,16H,9,11-12H2,1-7H3,(H,23,25).
What are the key properties of tert-butyl 3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate?
tert-butyl 3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate is sourced from PubChem (CID 67264350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).