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

C20H28N2O7 — CID 67800250

IUPACtert-butyl [(1S,10R)-5-ethenyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-9-yl] carbonate
SMILESC=CC1=C(OC(=O)OC(C)(C)C)N2C(=O)[C@@H]3[C@H]2C1CCN3OC(=O)OC(C)(C)C
InChIInChI=1S/C20H28N2O7/c1-8-11-12-9-10-21(29-18(25)28-20(5,6)7)14-13(12)22(15(14)23)16(11)26-17(24)27-19(2,3)4/h8,12-14H,1,9-10H2,2-7H3/t12?,13-,14+/m1/s1
InChIKeyWKVRHSUDGWRMGO-IUZLNWEFSA-N
MW408.45 g/mol
LogP3.12
Rot. Bonds3

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

tert-butyl [(1S,10R)-5-ethenyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-9-yl] carbonate (PubChem CID 67800250) has the molecular formula C20H28N2O7 and a molecular weight of 408.45 g/mol. Its IUPAC name is tert-butyl [(1S,10R)-5-ethenyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-9-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(1S,10R)-5-ethenyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-9-yl] carbonate
PubChem CID67800250
Molecular FormulaC20H28N2O7
Molecular Weight408.45 g/mol
Exact Mass408.19
IUPAC Nametert-butyl [(1S,10R)-5-ethenyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-9-yl] carbonate
SMILESC=CC1=C(OC(=O)OC(C)(C)C)N2C(=O)[C@@H]3[C@H]2C1CCN3OC(=O)OC(C)(C)C
InChIInChI=1S/C20H28N2O7/c1-8-11-12-9-10-21(29-18(25)28-20(5,6)7)14-13(12)22(15(14)23)16(11)26-17(24)27-19(2,3)4/h8,12-14H,1,9-10H2,2-7H3/t12?,13-,14+/m1/s1
InChIKeyWKVRHSUDGWRMGO-IUZLNWEFSA-N
XLogP3.12
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

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
[(6S,7S)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-en-2-yl] tert-butyl carbonate
CID 67897499
tert-butyl (3-hydroxy-1-methoxy-2-oxo-1,3-diazinan-4-yl) carbonate
CID 155406485
tert-butyl 4-prop-2-enylpiperidine-1-carboxylate
CID 11117722
tert-butyl (3-oxopyrrolidin-1-yl) carbonate
CID 69288306
tert-butyl 3-prop-2-enylpyrrolidine-1-carboxylate
CID 129095066
[4-amino-2-(aminomethyl)pyrrolidin-1-yl] tert-butyl carbonate
CID 69131511
[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl] tert-butyl carbonate
CID 88906745
tert-butyl (2R,3R)-3-ethenyl-5-oxo-2-(tritiomethyl)pyrrolidine-1-carboxylate
CID 58134982
tert-butyl 4-(2-methylbut-3-enyl)piperidine-1-carboxylate
CID 142324969
tert-butyl N-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]carbamate
CID 178119540
(2-methylpropan-2-yl)oxycarbonyl 4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxylate
CID 175392726

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(1S,10R)-5-ethenyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-9-yl] carbonate?
The IUPAC name of tert-butyl [(1S,10R)-5-ethenyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-9-yl] carbonate (CID 67800250) is tert-butyl [(1S,10R)-5-ethenyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-9-yl] carbonate.
What is the SMILES notation for tert-butyl [(1S,10R)-5-ethenyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-9-yl] carbonate?
The canonical SMILES for tert-butyl [(1S,10R)-5-ethenyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-9-yl] carbonate is C=CC1=C(OC(=O)OC(C)(C)C)N2C(=O)[C@@H]3[C@H]2C1CCN3OC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl [(1S,10R)-5-ethenyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-9-yl] carbonate?
The InChIKey is WKVRHSUDGWRMGO-IUZLNWEFSA-N. The full InChI is InChI=1S/C20H28N2O7/c1-8-11-12-9-10-21(29-18(25)28-20(5,6)7)14-13(12)22(15(14)23)16(11)26-17(24)27-19(2,3)4/h8,12-14H,1,9-10H2,2-7H3/t12?,13-,14+/m1/s1.
What are the key properties of tert-butyl [(1S,10R)-5-ethenyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-9-yl] carbonate?
tert-butyl [(1S,10R)-5-ethenyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-9-yl] carbonate has a molecular weight of 408.45 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(1S,10R)-5-ethenyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-en-9-yl] carbonate is sourced from PubChem (CID 67800250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).