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

C20H32FNO8 — CID 71819335

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1[C@@H](CF)[C@@H](OC=O)[C@@H]2OC(C)(C)O[C@@]21COC(=O)C(C)(C)C
InChIInChI=1S/C20H32FNO8/c1-17(2,3)15(24)26-10-20-14(28-19(7,8)30-20)13(27-11-23)12(9-21)22(20)16(25)29-18(4,5)6/h11-14H,9-10H2,1-8H3/t12-,13+,14-,20-/m0/s1
InChIKeyPXPRHHVDDIAWEP-PSUSHLJKSA-N
MW433.47 g/mol
LogP2.55
Rot. Bonds5

About 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

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 (PubChem CID 71819335) has the molecular formula C20H32FNO8 and a molecular weight of 433.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID71819335
Molecular FormulaC20H32FNO8
Molecular Weight433.47 g/mol
Exact Mass433.21
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1[C@@H](CF)[C@@H](OC=O)[C@@H]2OC(C)(C)O[C@@]21COC(=O)C(C)(C)C
InChIInChI=1S/C20H32FNO8/c1-17(2,3)15(24)26-10-20-14(28-19(7,8)30-20)13(27-11-23)12(9-21)22(20)16(25)29-18(4,5)6/h11-14H,9-10H2,1-8H3/t12-,13+,14-,20-/m0/s1
InChIKeyPXPRHHVDDIAWEP-PSUSHLJKSA-N
XLogP2.55
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

tert-butyl (3aS,6R,6aS)-3a-(2,2-dimethylpropanoyloxymethyl)-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 71819200
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-[[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
tert-butyl (3aR,6R,6aR)-3a-(2,2-dimethylpropanoyloxymethyl)-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 71819198
tert-butyl (3aS,4S,6R,6aR)-4-(acetyloxymethyl)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 25053375
Tert-butyl 4-(acetyloxymethyl)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 74421600
tert-butyl (3aR,4R,6S,6aS)-4-(acetyloxymethyl)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 101864115
tert-butyl (3aS,4S,6R,6aR)-4,6-bis(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 101864116

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1[C@@H](CF)[C@@H](OC=O)[C@@H]2OC(C)(C)O[C@@]21COC(=O)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is PXPRHHVDDIAWEP-PSUSHLJKSA-N. The full InChI is InChI=1S/C20H32FNO8/c1-17(2,3)15(24)26-10-20-14(28-19(7,8)30-20)13(27-11-23)12(9-21)22(20)16(25)29-18(4,5)6/h11-14H,9-10H2,1-8H3/t12-,13+,14-,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 433.47 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71819335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).