tert-butyl (10S,12S)-8-bromo-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate

C19H23BrN4O4 — CID 171513733

IUPACtert-butyl (10S,12S)-8-bromo-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate
SMILESC[C@H]1C[C@@H](C(=O)OC(C)(C)C)n2c1c(Br)c(=O)n1nc(C3=CCOCC3)nc21
InChIInChI=1S/C19H23BrN4O4/c1-10-9-12(17(26)28-19(2,3)4)23-14(10)13(20)16(25)24-18(23)21-15(22-24)11-5-7-27-8-6-11/h5,10,12H,6-9H2,1-4H3/t10-,12-/m0/s1
InChIKeyWKOJCFYNLCCNAN-JQWIXIFHSA-N
MW451.32 g/mol
LogP2.85
Rot. Bonds2

About tert-butyl (10S,12S)-8-bromo-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate

tert-butyl (10S,12S)-8-bromo-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate (PubChem CID 171513733) has the molecular formula C19H23BrN4O4 and a molecular weight of 451.32 g/mol. Its IUPAC name is tert-butyl (10S,12S)-8-bromo-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate.

Molecular Properties

Compound Nametert-butyl (10S,12S)-8-bromo-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate
PubChem CID171513733
Molecular FormulaC19H23BrN4O4
Molecular Weight451.32 g/mol
Exact Mass450.09
IUPAC Nametert-butyl (10S,12S)-8-bromo-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate
SMILESC[C@H]1C[C@@H](C(=O)OC(C)(C)C)n2c1c(Br)c(=O)n1nc(C3=CCOCC3)nc21
InChIInChI=1S/C19H23BrN4O4/c1-10-9-12(17(26)28-19(2,3)4)23-14(10)13(20)16(25)24-18(23)21-15(22-24)11-5-7-27-8-6-11/h5,10,12H,6-9H2,1-4H3/t10-,12-/m0/s1
InChIKeyWKOJCFYNLCCNAN-JQWIXIFHSA-N
XLogP2.85
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (10S,12S)-8-bromo-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (10S,12S)-8-bromo-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate?
The IUPAC name of tert-butyl (10S,12S)-8-bromo-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate (CID 171513733) is tert-butyl (10S,12S)-8-bromo-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate.
What is the SMILES notation for tert-butyl (10S,12S)-8-bromo-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate?
The canonical SMILES for tert-butyl (10S,12S)-8-bromo-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate is C[C@H]1C[C@@H](C(=O)OC(C)(C)C)n2c1c(Br)c(=O)n1nc(C3=CCOCC3)nc21.
What is the InChIKey of tert-butyl (10S,12S)-8-bromo-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate?
The InChIKey is WKOJCFYNLCCNAN-JQWIXIFHSA-N. The full InChI is InChI=1S/C19H23BrN4O4/c1-10-9-12(17(26)28-19(2,3)4)23-14(10)13(20)16(25)24-18(23)21-15(22-24)11-5-7-27-8-6-11/h5,10,12H,6-9H2,1-4H3/t10-,12-/m0/s1.
What are the key properties of tert-butyl (10S,12S)-8-bromo-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate?
tert-butyl (10S,12S)-8-bromo-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate has a molecular weight of 451.32 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (10S,12S)-8-bromo-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate is sourced from PubChem (CID 171513733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).