tert-butyl (3aS,4S,6aR)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C13H21NO5 — CID 15019747

IUPACtert-butyl (3aS,4S,6aR)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2OC(C)(C)O[C@H]2[C@H]1C=O
InChIInChI=1S/C13H21NO5/c1-12(2,3)19-11(16)14-6-9-10(8(14)7-15)18-13(4,5)17-9/h7-10H,6H2,1-5H3/t8-,9-,10+/m1/s1
InChIKeyWHPNXNRBVFQHLV-BBBLOLIVSA-N
MW271.31 g/mol
LogP1.32
Rot. Bonds1

About tert-butyl (3aS,4S,6aR)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

tert-butyl (3aS,4S,6aR)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 15019747) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is tert-butyl (3aS,4S,6aR)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,4S,6aR)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID15019747
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Nametert-butyl (3aS,4S,6aR)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2OC(C)(C)O[C@H]2[C@H]1C=O
InChIInChI=1S/C13H21NO5/c1-12(2,3)19-11(16)14-6-9-10(8(14)7-15)18-13(4,5)17-9/h7-10H,6H2,1-5H3/t8-,9-,10+/m1/s1
InChIKeyWHPNXNRBVFQHLV-BBBLOLIVSA-N
XLogP1.32
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,4S,6aR)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aS,4S,6aR)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 15019747) is tert-butyl (3aS,4S,6aR)-4-formyl-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 (3aS,4S,6aR)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,4S,6aR)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2OC(C)(C)O[C@H]2[C@H]1C=O.
What is the InChIKey of tert-butyl (3aS,4S,6aR)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is WHPNXNRBVFQHLV-BBBLOLIVSA-N. The full InChI is InChI=1S/C13H21NO5/c1-12(2,3)19-11(16)14-6-9-10(8(14)7-15)18-13(4,5)17-9/h7-10H,6H2,1-5H3/t8-,9-,10+/m1/s1.
What are the key properties of tert-butyl (3aS,4S,6aR)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aS,4S,6aR)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 271.31 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,4S,6aR)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 15019747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).