tert-butyl (3aR,4R,6S,6aS)-6-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C32H60N4O9Si — CID 24812998

IUPACtert-butyl (3aR,4R,6S,6aS)-6-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)NC(=NCC[C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C32H60N4O9Si/c1-28(2,3)43-25(37)34-24(35-26(38)44-29(4,5)6)33-18-17-20-22-23(42-32(13,14)41-22)21(19-40-46(15,16)31(10,11)12)36(20)27(39)45-30(7,8)9/h20-23H,17-19H2,1-16H3,(H2,33,34,35,37,38)/t20-,21+,22-,23+/m0/s1
InChIKeyWIIKNPSIOCDQCW-GSPCLOLRSA-N
MW672.94 g/mol
LogP6.31
Rot. Bonds6

About tert-butyl (3aR,4R,6S,6aS)-6-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

tert-butyl (3aR,4R,6S,6aS)-6-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 24812998) has the molecular formula C32H60N4O9Si and a molecular weight of 672.94 g/mol. Its IUPAC name is tert-butyl (3aR,4R,6S,6aS)-6-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,4R,6S,6aS)-6-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID24812998
Molecular FormulaC32H60N4O9Si
Molecular Weight672.94 g/mol
Exact Mass672.41
IUPAC Nametert-butyl (3aR,4R,6S,6aS)-6-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)NC(=NCC[C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C32H60N4O9Si/c1-28(2,3)43-25(37)34-24(35-26(38)44-29(4,5)6)33-18-17-20-22-23(42-32(13,14)41-22)21(19-40-46(15,16)31(10,11)12)36(20)27(39)45-30(7,8)9/h20-23H,17-19H2,1-16H3,(H2,33,34,35,37,38)/t20-,21+,22-,23+/m0/s1
InChIKeyWIIKNPSIOCDQCW-GSPCLOLRSA-N
XLogP6.31
TPSA146.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.94
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,4R,6S,6aS)-6-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aR,4R,6S,6aS)-6-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 24812998) is tert-butyl (3aR,4R,6S,6aS)-6-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aR,4R,6S,6aS)-6-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aR,4R,6S,6aS)-6-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)NC(=NCC[C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3aR,4R,6S,6aS)-6-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is WIIKNPSIOCDQCW-GSPCLOLRSA-N. The full InChI is InChI=1S/C32H60N4O9Si/c1-28(2,3)43-25(37)34-24(35-26(38)44-29(4,5)6)33-18-17-20-22-23(42-32(13,14)41-22)21(19-40-46(15,16)31(10,11)12)36(20)27(39)45-30(7,8)9/h20-23H,17-19H2,1-16H3,(H2,33,34,35,37,38)/t20-,21+,22-,23+/m0/s1.
What are the key properties of tert-butyl (3aR,4R,6S,6aS)-6-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aR,4R,6S,6aS)-6-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 672.94 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,4R,6S,6aS)-6-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 24812998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).