tert-butyl (3aS,5R,6R,6aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(fluoromethyl)-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate

C21H38FNO7Si — CID 71819334

IUPACtert-butyl (3aS,5R,6R,6aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(fluoromethyl)-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CF)[C@@H](OC=O)[C@@H]2OC(C)(C)O[C@@]21CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38FNO7Si/c1-18(2,3)29-17(25)23-14(11-22)15(26-13-24)16-21(23,30-20(7,8)28-16)12-27-31(9,10)19(4,5)6/h13-16H,11-12H2,1-10H3/t14-,15+,16-,21-/m0/s1
InChIKeyZZFXXKYEWJJWTB-YJXLLHPSSA-N
MW463.62 g/mol
LogP3.99
Rot. Bonds6

About tert-butyl (3aS,5R,6R,6aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(fluoromethyl)-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate

tert-butyl (3aS,5R,6R,6aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(fluoromethyl)-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate (PubChem CID 71819334) has the molecular formula C21H38FNO7Si and a molecular weight of 463.62 g/mol. Its IUPAC name is tert-butyl (3aS,5R,6R,6aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(fluoromethyl)-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,5R,6R,6aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(fluoromethyl)-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
PubChem CID71819334
Molecular FormulaC21H38FNO7Si
Molecular Weight463.62 g/mol
Exact Mass463.24
IUPAC Nametert-butyl (3aS,5R,6R,6aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(fluoromethyl)-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CF)[C@@H](OC=O)[C@@H]2OC(C)(C)O[C@@]21CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38FNO7Si/c1-18(2,3)29-17(25)23-14(11-22)15(26-13-24)16-21(23,30-20(7,8)28-16)12-27-31(9,10)19(4,5)6/h13-16H,11-12H2,1-10H3/t14-,15+,16-,21-/m0/s1
InChIKeyZZFXXKYEWJJWTB-YJXLLHPSSA-N
XLogP3.99
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl (3aS,5R,6R,6aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(fluoromethyl)-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate with MolForge

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Related Compounds

(3aR,4R,6S,6aS)-tert-butyl 4-(((tert-butyldimethylsilyl)oxy)methyl)-6-(cyanomethyl)-2,2-dimethyldihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5(4H)-carboxylate
CID 15511185
tert-butyl (3R,3aS,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 59807321
tert-butyl (3aS,6R,6aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 71819199
tert-butyl (3aS,5S,6R,6aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a-(2,2-dimethylpropanoyloxymethyl)-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 71819333
tert-butyl (3aS,5S,6R,6aS)-3a-(2,2-dimethylpropanoyloxymethyl)-6-formyloxy-2,2,5-trimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 71819336
tert-butyl (3aS,5R,6R,6aS)-3a-(2,2-dimethylpropanoyloxymethyl)-5-(fluoromethyl)-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 71819335
Tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 72567278
tert-butyl (3aR,4R,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 170851374
tert-butyl (3aS,5R,6R,6aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 10598808
tert-butyl (3aR,6R,6aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 71819197
tert-butyl (3aR,4R,6aS)-4-[[(S)-[tert-butyl(dimethyl)silyl]-cyanomethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 18336798
Tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(cyanomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 21044364

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,5R,6R,6aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(fluoromethyl)-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate?
The IUPAC name of tert-butyl (3aS,5R,6R,6aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(fluoromethyl)-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate (CID 71819334) is tert-butyl (3aS,5R,6R,6aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(fluoromethyl)-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate.
What is the SMILES notation for tert-butyl (3aS,5R,6R,6aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(fluoromethyl)-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate?
The canonical SMILES for tert-butyl (3aS,5R,6R,6aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(fluoromethyl)-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate is CC(C)(C)OC(=O)N1[C@@H](CF)[C@@H](OC=O)[C@@H]2OC(C)(C)O[C@@]21CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (3aS,5R,6R,6aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(fluoromethyl)-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate?
The InChIKey is ZZFXXKYEWJJWTB-YJXLLHPSSA-N. The full InChI is InChI=1S/C21H38FNO7Si/c1-18(2,3)29-17(25)23-14(11-22)15(26-13-24)16-21(23,30-20(7,8)28-16)12-27-31(9,10)19(4,5)6/h13-16H,11-12H2,1-10H3/t14-,15+,16-,21-/m0/s1.
What are the key properties of tert-butyl (3aS,5R,6R,6aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(fluoromethyl)-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate?
tert-butyl (3aS,5R,6R,6aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(fluoromethyl)-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate has a molecular weight of 463.62 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,5R,6R,6aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(fluoromethyl)-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate is sourced from PubChem (CID 71819334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).