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

C15H25NO4 — CID 102356914

IUPACtert-butyl (3aR,4R,6aS)-2,2-dimethyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESC=CC[C@@H]1[C@H]2OC(C)(C)O[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO4/c1-7-8-10-12-11(18-15(5,6)19-12)9-16(10)13(17)20-14(2,3)4/h7,10-12H,1,8-9H2,2-6H3/t10-,11+,12-/m1/s1
InChIKeyHHHZKISLAOZBSN-GRYCIOLGSA-N
MW283.37 g/mol
LogP2.70
Rot. Bonds2

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

tert-butyl (3aR,4R,6aS)-2,2-dimethyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 102356914) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is tert-butyl (3aR,4R,6aS)-2,2-dimethyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,4R,6aS)-2,2-dimethyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID102356914
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Nametert-butyl (3aR,4R,6aS)-2,2-dimethyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESC=CC[C@@H]1[C@H]2OC(C)(C)O[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO4/c1-7-8-10-12-11(18-15(5,6)19-12)9-16(10)13(17)20-14(2,3)4/h7,10-12H,1,8-9H2,2-6H3/t10-,11+,12-/m1/s1
InChIKeyHHHZKISLAOZBSN-GRYCIOLGSA-N
XLogP2.70
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,4R,6aS)-2,2-dimethyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aR,4R,6aS)-2,2-dimethyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 102356914) is tert-butyl (3aR,4R,6aS)-2,2-dimethyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aR,4R,6aS)-2,2-dimethyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aR,4R,6aS)-2,2-dimethyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is C=CC[C@@H]1[C@H]2OC(C)(C)O[C@H]2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3aR,4R,6aS)-2,2-dimethyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is HHHZKISLAOZBSN-GRYCIOLGSA-N. The full InChI is InChI=1S/C15H25NO4/c1-7-8-10-12-11(18-15(5,6)19-12)9-16(10)13(17)20-14(2,3)4/h7,10-12H,1,8-9H2,2-6H3/t10-,11+,12-/m1/s1.
What are the key properties of tert-butyl (3aR,4R,6aS)-2,2-dimethyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aR,4R,6aS)-2,2-dimethyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 283.37 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,4R,6aS)-2,2-dimethyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 102356914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).