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

C15H22N2O5 — CID 58682791

IUPACtert-butyl (3aS,4S,6S)-6-(cyanomethyl)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C=O)[C@@H]2OC(C)(C)OC2[C@@H]1CC#N
InChIInChI=1S/C15H22N2O5/c1-14(2,3)22-13(19)17-9(6-7-16)11-12(10(17)8-18)21-15(4,5)20-11/h8-12H,6H2,1-5H3/t9-,10+,11?,12-/m0/s1
InChIKeyJOHOIQLLJCPQCL-MBYGNEARSA-N
MW310.35 g/mol
LogP1.61
Rot. Bonds2

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

tert-butyl (3aS,4S,6S)-6-(cyanomethyl)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 58682791) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is tert-butyl (3aS,4S,6S)-6-(cyanomethyl)-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,6S)-6-(cyanomethyl)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID58682791
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Nametert-butyl (3aS,4S,6S)-6-(cyanomethyl)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C=O)[C@@H]2OC(C)(C)OC2[C@@H]1CC#N
InChIInChI=1S/C15H22N2O5/c1-14(2,3)22-13(19)17-9(6-7-16)11-12(10(17)8-18)21-15(4,5)20-11/h8-12H,6H2,1-5H3/t9-,10+,11?,12-/m0/s1
InChIKeyJOHOIQLLJCPQCL-MBYGNEARSA-N
XLogP1.61
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,4S,6S)-6-(cyanomethyl)-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,6S)-6-(cyanomethyl)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 58682791) is tert-butyl (3aS,4S,6S)-6-(cyanomethyl)-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,6S)-6-(cyanomethyl)-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,6S)-6-(cyanomethyl)-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)N1[C@H](C=O)[C@@H]2OC(C)(C)OC2[C@@H]1CC#N.
What is the InChIKey of tert-butyl (3aS,4S,6S)-6-(cyanomethyl)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is JOHOIQLLJCPQCL-MBYGNEARSA-N. The full InChI is InChI=1S/C15H22N2O5/c1-14(2,3)22-13(19)17-9(6-7-16)11-12(10(17)8-18)21-15(4,5)20-11/h8-12H,6H2,1-5H3/t9-,10+,11?,12-/m0/s1.
What are the key properties of tert-butyl (3aS,4S,6S)-6-(cyanomethyl)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aS,4S,6S)-6-(cyanomethyl)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 310.35 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,4S,6S)-6-(cyanomethyl)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 58682791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).