(3aS,4R,6aR)-5-benzyl-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole

C16H21NO2 — CID 11345972

IUPAC(3aS,4R,6aR)-5-benzyl-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
SMILESC=C[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2CN1Cc1ccccc1
InChIInChI=1S/C16H21NO2/c1-4-13-15-14(18-16(2,3)19-15)11-17(13)10-12-8-6-5-7-9-12/h4-9,13-15H,1,10-11H2,2-3H3/t13-,14-,15+/m1/s1
InChIKeyVFIGVWNHHAICBU-KFWWJZLASA-N
MW259.35 g/mol
LogP2.58
Rot. Bonds3

About (3aS,4R,6aR)-5-benzyl-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole

(3aS,4R,6aR)-5-benzyl-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole (PubChem CID 11345972) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (3aS,4R,6aR)-5-benzyl-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole.

Molecular Properties

Compound Name(3aS,4R,6aR)-5-benzyl-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
PubChem CID11345972
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(3aS,4R,6aR)-5-benzyl-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
SMILESC=C[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2CN1Cc1ccccc1
InChIInChI=1S/C16H21NO2/c1-4-13-15-14(18-16(2,3)19-15)11-17(13)10-12-8-6-5-7-9-12/h4-9,13-15H,1,10-11H2,2-3H3/t13-,14-,15+/m1/s1
InChIKeyVFIGVWNHHAICBU-KFWWJZLASA-N
XLogP2.58
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3aS,4R,6aR)-5-benzyl-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The IUPAC name of (3aS,4R,6aR)-5-benzyl-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole (CID 11345972) is (3aS,4R,6aR)-5-benzyl-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole.
What is the SMILES notation for (3aS,4R,6aR)-5-benzyl-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The canonical SMILES for (3aS,4R,6aR)-5-benzyl-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole is C=C[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2CN1Cc1ccccc1.
What is the InChIKey of (3aS,4R,6aR)-5-benzyl-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The InChIKey is VFIGVWNHHAICBU-KFWWJZLASA-N. The full InChI is InChI=1S/C16H21NO2/c1-4-13-15-14(18-16(2,3)19-15)11-17(13)10-12-8-6-5-7-9-12/h4-9,13-15H,1,10-11H2,2-3H3/t13-,14-,15+/m1/s1.
What are the key properties of (3aS,4R,6aR)-5-benzyl-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
(3aS,4R,6aR)-5-benzyl-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole has a molecular weight of 259.35 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aR)-5-benzyl-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole is sourced from PubChem (CID 11345972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).