tert-butyl [(1S,10R)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-5-(pyrimidin-2-ylsulfanylmethyl)-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-9-yl] carbonate

C23H30N4O7S — CID 67798507

IUPACtert-butyl [(1S,10R)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-5-(pyrimidin-2-ylsulfanylmethyl)-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-9-yl] carbonate
SMILESCC(C)(C)OC(=O)OC1=C(CSc2ncccn2)C2CCN(OC(=O)OC(C)(C)C)[C@@H]3C(=O)N1[C@H]23
InChIInChI=1S/C23H30N4O7S/c1-22(2,3)32-20(29)31-18-14(12-35-19-24-9-7-10-25-19)13-8-11-26(16-15(13)27(18)17(16)28)34-21(30)33-23(4,5)6/h7,9-10,13,15-16H,8,11-12H2,1-6H3/t13?,15-,16+/m1/s1
InChIKeyMUVYUOAMCXCHDU-CZVYVAOFSA-N
MW506.58 g/mol
LogP3.51
Rot. Bonds5

About tert-butyl [(1S,10R)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-5-(pyrimidin-2-ylsulfanylmethyl)-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-9-yl] carbonate

tert-butyl [(1S,10R)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-5-(pyrimidin-2-ylsulfanylmethyl)-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-9-yl] carbonate (PubChem CID 67798507) has the molecular formula C23H30N4O7S and a molecular weight of 506.58 g/mol. Its IUPAC name is tert-butyl [(1S,10R)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-5-(pyrimidin-2-ylsulfanylmethyl)-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-9-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(1S,10R)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-5-(pyrimidin-2-ylsulfanylmethyl)-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-9-yl] carbonate
PubChem CID67798507
Molecular FormulaC23H30N4O7S
Molecular Weight506.58 g/mol
Exact Mass506.18
IUPAC Nametert-butyl [(1S,10R)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-5-(pyrimidin-2-ylsulfanylmethyl)-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-9-yl] carbonate
SMILESCC(C)(C)OC(=O)OC1=C(CSc2ncccn2)C2CCN(OC(=O)OC(C)(C)C)[C@@H]3C(=O)N1[C@H]23
InChIInChI=1S/C23H30N4O7S/c1-22(2,3)32-20(29)31-18-14(12-35-19-24-9-7-10-25-19)13-8-11-26(16-15(13)27(18)17(16)28)34-21(30)33-23(4,5)6/h7,9-10,13,15-16H,8,11-12H2,1-6H3/t13?,15-,16+/m1/s1
InChIKeyMUVYUOAMCXCHDU-CZVYVAOFSA-N
XLogP3.51
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.58
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl [(1S,10R)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-5-(pyrimidin-2-ylsulfanylmethyl)-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-9-yl] carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [(1S,10R)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-5-(pyrimidin-2-ylsulfanylmethyl)-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-9-yl] carbonate?
The IUPAC name of tert-butyl [(1S,10R)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-5-(pyrimidin-2-ylsulfanylmethyl)-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-9-yl] carbonate (CID 67798507) is tert-butyl [(1S,10R)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-5-(pyrimidin-2-ylsulfanylmethyl)-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-9-yl] carbonate.
What is the SMILES notation for tert-butyl [(1S,10R)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-5-(pyrimidin-2-ylsulfanylmethyl)-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-9-yl] carbonate?
The canonical SMILES for tert-butyl [(1S,10R)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-5-(pyrimidin-2-ylsulfanylmethyl)-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-9-yl] carbonate is CC(C)(C)OC(=O)OC1=C(CSc2ncccn2)C2CCN(OC(=O)OC(C)(C)C)[C@@H]3C(=O)N1[C@H]23.
What is the InChIKey of tert-butyl [(1S,10R)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-5-(pyrimidin-2-ylsulfanylmethyl)-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-9-yl] carbonate?
The InChIKey is MUVYUOAMCXCHDU-CZVYVAOFSA-N. The full InChI is InChI=1S/C23H30N4O7S/c1-22(2,3)32-20(29)31-18-14(12-35-19-24-9-7-10-25-19)13-8-11-26(16-15(13)27(18)17(16)28)34-21(30)33-23(4,5)6/h7,9-10,13,15-16H,8,11-12H2,1-6H3/t13?,15-,16+/m1/s1.
What are the key properties of tert-butyl [(1S,10R)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-5-(pyrimidin-2-ylsulfanylmethyl)-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-9-yl] carbonate?
tert-butyl [(1S,10R)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-5-(pyrimidin-2-ylsulfanylmethyl)-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-9-yl] carbonate has a molecular weight of 506.58 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(1S,10R)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-5-(pyrimidin-2-ylsulfanylmethyl)-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-9-yl] carbonate is sourced from PubChem (CID 67798507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).