(3aS,7aR)-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine

C15H21NO2 — CID 135043416

IUPAC(3aS,7aR)-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
SMILESCC1(C)O[C@H]2CN(Cc3ccccc3)CC[C@H]2O1
InChIInChI=1S/C15H21NO2/c1-15(2)17-13-8-9-16(11-14(13)18-15)10-12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3/t13-,14+/m1/s1
InChIKeyVBICPVRXPUYDSQ-KGLIPLIRSA-N
MW247.34 g/mol
LogP2.41
Rot. Bonds2

About (3aS,7aR)-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine

(3aS,7aR)-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine (PubChem CID 135043416) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is (3aS,7aR)-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine.

Molecular Properties

Compound Name(3aS,7aR)-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
PubChem CID135043416
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name(3aS,7aR)-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
SMILESCC1(C)O[C@H]2CN(Cc3ccccc3)CC[C@H]2O1
InChIInChI=1S/C15H21NO2/c1-15(2)17-13-8-9-16(11-14(13)18-15)10-12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3/t13-,14+/m1/s1
InChIKeyVBICPVRXPUYDSQ-KGLIPLIRSA-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 (3aS,7aR)-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine?
The IUPAC name of (3aS,7aR)-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine (CID 135043416) is (3aS,7aR)-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine.
What is the SMILES notation for (3aS,7aR)-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine?
The canonical SMILES for (3aS,7aR)-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine is CC1(C)O[C@H]2CN(Cc3ccccc3)CC[C@H]2O1.
What is the InChIKey of (3aS,7aR)-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine?
The InChIKey is VBICPVRXPUYDSQ-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H21NO2/c1-15(2)17-13-8-9-16(11-14(13)18-15)10-12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of (3aS,7aR)-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine?
(3aS,7aR)-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine 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 (3aS,7aR)-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine is sourced from PubChem (CID 135043416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).