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

C16H27NO5 — CID 11034344

IUPACtert-butyl (3aR,4S,6aS)-4-[(E)-4-hydroxybut-2-enyl]-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/C=C/CO
InChIInChI=1S/C16H27NO5/c1-15(2,3)22-14(19)17-10-12-13(21-16(4,5)20-12)11(17)8-6-7-9-18/h6-7,11-13,18H,8-10H2,1-5H3/b7-6+/t11-,12-,13+/m0/s1
InChIKeyQZIPWMUXVGKDNN-PDSHNHIRSA-N
MW313.39 g/mol
LogP2.06
Rot. Bonds3

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

tert-butyl (3aR,4S,6aS)-4-[(E)-4-hydroxybut-2-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 11034344) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is tert-butyl (3aR,4S,6aS)-4-[(E)-4-hydroxybut-2-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,4S,6aS)-4-[(E)-4-hydroxybut-2-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID11034344
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Nametert-butyl (3aR,4S,6aS)-4-[(E)-4-hydroxybut-2-enyl]-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/C=C/CO
InChIInChI=1S/C16H27NO5/c1-15(2,3)22-14(19)17-10-12-13(21-16(4,5)20-12)11(17)8-6-7-9-18/h6-7,11-13,18H,8-10H2,1-5H3/b7-6+/t11-,12-,13+/m0/s1
InChIKeyQZIPWMUXVGKDNN-PDSHNHIRSA-N
XLogP2.06
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (3aR,4S,6aS)-4-[(E)-4-hydroxybut-2-enyl]-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 (3aR,4S,6aS)-4-[(E)-4-hydroxybut-2-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aR,4S,6aS)-4-[(E)-4-hydroxybut-2-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 11034344) is tert-butyl (3aR,4S,6aS)-4-[(E)-4-hydroxybut-2-enyl]-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 (3aR,4S,6aS)-4-[(E)-4-hydroxybut-2-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aR,4S,6aS)-4-[(E)-4-hydroxybut-2-enyl]-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/C=C/CO.
What is the InChIKey of tert-butyl (3aR,4S,6aS)-4-[(E)-4-hydroxybut-2-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is QZIPWMUXVGKDNN-PDSHNHIRSA-N. The full InChI is InChI=1S/C16H27NO5/c1-15(2,3)22-14(19)17-10-12-13(21-16(4,5)20-12)11(17)8-6-7-9-18/h6-7,11-13,18H,8-10H2,1-5H3/b7-6+/t11-,12-,13+/m0/s1.
What are the key properties of tert-butyl (3aR,4S,6aS)-4-[(E)-4-hydroxybut-2-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aR,4S,6aS)-4-[(E)-4-hydroxybut-2-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 313.39 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,4S,6aS)-4-[(E)-4-hydroxybut-2-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 11034344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).