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

C15H21NO2 — CID 11032204

IUPAC(3aR,4S,6aS)-5-benzyl-2,2,4-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
SMILESC[C@H]1[C@H]2OC(C)(C)O[C@H]2CN1Cc1ccccc1
InChIInChI=1S/C15H21NO2/c1-11-14-13(17-15(2,3)18-14)10-16(11)9-12-7-5-4-6-8-12/h4-8,11,13-14H,9-10H2,1-3H3/t11-,13-,14+/m0/s1
InChIKeyNDBHWLNTTCGLGN-FPMFFAJLSA-N
MW247.34 g/mol
LogP2.41
Rot. Bonds2

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

(3aR,4S,6aS)-5-benzyl-2,2,4-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole (PubChem CID 11032204) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is (3aR,4S,6aS)-5-benzyl-2,2,4-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole.

Molecular Properties

Compound Name(3aR,4S,6aS)-5-benzyl-2,2,4-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
PubChem CID11032204
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name(3aR,4S,6aS)-5-benzyl-2,2,4-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
SMILESC[C@H]1[C@H]2OC(C)(C)O[C@H]2CN1Cc1ccccc1
InChIInChI=1S/C15H21NO2/c1-11-14-13(17-15(2,3)18-14)10-16(11)9-12-7-5-4-6-8-12/h4-8,11,13-14H,9-10H2,1-3H3/t11-,13-,14+/m0/s1
InChIKeyNDBHWLNTTCGLGN-FPMFFAJLSA-N
XLogP2.41
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aS)-5-benzyl-2,2,4-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The IUPAC name of (3aR,4S,6aS)-5-benzyl-2,2,4-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole (CID 11032204) is (3aR,4S,6aS)-5-benzyl-2,2,4-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole.
What is the SMILES notation for (3aR,4S,6aS)-5-benzyl-2,2,4-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The canonical SMILES for (3aR,4S,6aS)-5-benzyl-2,2,4-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole is C[C@H]1[C@H]2OC(C)(C)O[C@H]2CN1Cc1ccccc1.
What is the InChIKey of (3aR,4S,6aS)-5-benzyl-2,2,4-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The InChIKey is NDBHWLNTTCGLGN-FPMFFAJLSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11-14-13(17-15(2,3)18-14)10-16(11)9-12-7-5-4-6-8-12/h4-8,11,13-14H,9-10H2,1-3H3/t11-,13-,14+/m0/s1.
What are the key properties of (3aR,4S,6aS)-5-benzyl-2,2,4-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
(3aR,4S,6aS)-5-benzyl-2,2,4-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole has a molecular weight of 247.34 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aS)-5-benzyl-2,2,4-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole is sourced from PubChem (CID 11032204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).