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

C9H17NO2 — CID 12883270

IUPAC(3aR,7aS)-2,2,5-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
SMILESCN1CC[C@@H]2OC(C)(C)O[C@@H]2C1
InChIInChI=1S/C9H17NO2/c1-9(2)11-7-4-5-10(3)6-8(7)12-9/h7-8H,4-6H2,1-3H3/t7-,8+/m0/s1
InChIKeyXJQOJBIFLYABQV-JGVFFNPUSA-N
MW171.24 g/mol
LogP0.84
Rot. Bonds

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

(3aR,7aS)-2,2,5-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine (PubChem CID 12883270) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (3aR,7aS)-2,2,5-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine.

Molecular Properties

Compound Name(3aR,7aS)-2,2,5-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
PubChem CID12883270
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name(3aR,7aS)-2,2,5-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
SMILESCN1CC[C@@H]2OC(C)(C)O[C@@H]2C1
InChIInChI=1S/C9H17NO2/c1-9(2)11-7-4-5-10(3)6-8(7)12-9/h7-8H,4-6H2,1-3H3/t7-,8+/m0/s1
InChIKeyXJQOJBIFLYABQV-JGVFFNPUSA-N
XLogP0.84
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,7aS)-2,2,5-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine with MolForge

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Related Compounds

1-(1,4-Dioxaspiro[4.4]non-2-ylmethyl)piperidine
CID 2908544
1-Methyl-1-{[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]methyl}piperidinium
CID 4257363
4-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl]-2,6-dimethylmorpholine
CID 4516478
1-(1,4-Dioxaspiro[4.4]nonan-2-ylmethyl)-1-methylpiperidin-1-ium iodide
CID 44660006
Piperidine, 1-[[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]methyl]-
CID 2924969
5-Ethylhexahydro-[1,3]dioxolo[4,5-c]pyridine
CID 421237
9-(3-Fluoropropyl)-1,4-dioxa-9-azaspiro[4.5]decane
CID 81722559
9-(2-Fluoroethyl)-1,4-dioxa-9-azaspiro[4.5]decane
CID 81723170
5-ethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;hydrochloride
CID 24192057
(3aS,7S,7aR)-2,2,5-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol
CID 10797668
4-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl]morpholine
CID 3719886
3,8-Dimethyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 12872415

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2,2,5-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine?
The IUPAC name of (3aR,7aS)-2,2,5-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine (CID 12883270) is (3aR,7aS)-2,2,5-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine.
What is the SMILES notation for (3aR,7aS)-2,2,5-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine?
The canonical SMILES for (3aR,7aS)-2,2,5-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine is CN1CC[C@@H]2OC(C)(C)O[C@@H]2C1.
What is the InChIKey of (3aR,7aS)-2,2,5-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine?
The InChIKey is XJQOJBIFLYABQV-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H17NO2/c1-9(2)11-7-4-5-10(3)6-8(7)12-9/h7-8H,4-6H2,1-3H3/t7-,8+/m0/s1.
What are the key properties of (3aR,7aS)-2,2,5-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine?
(3aR,7aS)-2,2,5-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine has a molecular weight of 171.24 g/mol, XLogP of 0.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2,2,5-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine is sourced from PubChem (CID 12883270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).