[(3aS,7R,7aS)-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-yl] acetate

C17H23NO4 — CID 10542620

IUPAC[(3aS,7R,7aS)-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-yl] acetate
SMILESCC(=O)O[C@@H]1CN(Cc2ccccc2)C[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C17H23NO4/c1-12(19)20-14-10-18(9-13-7-5-4-6-8-13)11-15-16(14)22-17(2,3)21-15/h4-8,14-16H,9-11H2,1-3H3/t14-,15+,16-/m1/s1
InChIKeySCFHIYVFTLHTOG-OWCLPIDISA-N
MW305.37 g/mol
LogP1.95
Rot. Bonds3

About [(3aS,7R,7aS)-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-yl] acetate

[(3aS,7R,7aS)-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-yl] acetate (PubChem CID 10542620) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is [(3aS,7R,7aS)-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-yl] acetate.

Molecular Properties

Compound Name[(3aS,7R,7aS)-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-yl] acetate
PubChem CID10542620
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name[(3aS,7R,7aS)-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-yl] acetate
SMILESCC(=O)O[C@@H]1CN(Cc2ccccc2)C[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C17H23NO4/c1-12(19)20-14-10-18(9-13-7-5-4-6-8-13)11-15-16(14)22-17(2,3)21-15/h4-8,14-16H,9-11H2,1-3H3/t14-,15+,16-/m1/s1
InChIKeySCFHIYVFTLHTOG-OWCLPIDISA-N
XLogP1.95
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aS,7R,7aS)-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

1-Benzyl-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]piperazine;oxalic acid
CID 156014992
2-N-Benzyl-2,6-dideoxy-2,6-imino-3,4-O-isopropylidene-D-allononitrile
CID 102360785
[(3R)-1-benzylpiperidin-3-yl] acetate
CID 92164199
Methyl 2-[4,4-dimethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxyacetate
CID 170439631
methyl (1S,5S,7R)-3-benzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 10730250
Diols
CID 11150526
[(3S,5R)-5-acetyloxy-1-benzylpiperidin-3-yl] acetate
CID 11975843
(3aS,7S,7aR)-5-benzyl-7-(hydroxymethyl)-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol
CID 24899382
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-pyridine
CID 56651055
ethyl (5R)-5-(dibenzylamino)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-3-ynoate
CID 66573044
Butyl 4-benzylmorpholine-2-carboxylate
CID 90878437
(3aS,7aR)-5-Benzyl-2,2-dimethylhexahydro-[1,3]dioxolo[4,5-c]pyridine
CID 135043416

Frequently Asked Questions

What is the IUPAC name of [(3aS,7R,7aS)-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-yl] acetate?
The IUPAC name of [(3aS,7R,7aS)-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-yl] acetate (CID 10542620) is [(3aS,7R,7aS)-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-yl] acetate.
What is the SMILES notation for [(3aS,7R,7aS)-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-yl] acetate?
The canonical SMILES for [(3aS,7R,7aS)-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-yl] acetate is CC(=O)O[C@@H]1CN(Cc2ccccc2)C[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of [(3aS,7R,7aS)-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-yl] acetate?
The InChIKey is SCFHIYVFTLHTOG-OWCLPIDISA-N. The full InChI is InChI=1S/C17H23NO4/c1-12(19)20-14-10-18(9-13-7-5-4-6-8-13)11-15-16(14)22-17(2,3)21-15/h4-8,14-16H,9-11H2,1-3H3/t14-,15+,16-/m1/s1.
What are the key properties of [(3aS,7R,7aS)-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-yl] acetate?
[(3aS,7R,7aS)-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-yl] acetate has a molecular weight of 305.37 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7R,7aS)-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-yl] acetate is sourced from PubChem (CID 10542620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).