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

C10H16N2O4 — CID 147629433

IUPAC[(7R,7aR)-4-amino-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-7-yl] acetate
SMILESCC(=O)O[C@@H]1CN=C(N)C2OC(C)(C)O[C@@H]21
InChIInChI=1S/C10H16N2O4/c1-5(13)14-6-4-12-9(11)8-7(6)15-10(2,3)16-8/h6-8H,4H2,1-3H3,(H2,11,12)/t6-,7-,8?/m1/s1
InChIKeyGFKNBUFPAMYJKV-GCJDJSOWSA-N
MW228.25 g/mol
LogP-0.19
Rot. Bonds1

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

[(7R,7aR)-4-amino-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-7-yl] acetate (PubChem CID 147629433) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is [(7R,7aR)-4-amino-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-7-yl] acetate.

Molecular Properties

Compound Name[(7R,7aR)-4-amino-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-7-yl] acetate
PubChem CID147629433
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name[(7R,7aR)-4-amino-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-7-yl] acetate
SMILESCC(=O)O[C@@H]1CN=C(N)C2OC(C)(C)O[C@@H]21
InChIInChI=1S/C10H16N2O4/c1-5(13)14-6-4-12-9(11)8-7(6)15-10(2,3)16-8/h6-8H,4H2,1-3H3,(H2,11,12)/t6-,7-,8?/m1/s1
InChIKeyGFKNBUFPAMYJKV-GCJDJSOWSA-N
XLogP-0.19
TPSA83.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(7R,7aR)-4-amino-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-7-yl] acetate?
The IUPAC name of [(7R,7aR)-4-amino-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-7-yl] acetate (CID 147629433) is [(7R,7aR)-4-amino-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-7-yl] acetate.
What is the SMILES notation for [(7R,7aR)-4-amino-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-7-yl] acetate?
The canonical SMILES for [(7R,7aR)-4-amino-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-7-yl] acetate is CC(=O)O[C@@H]1CN=C(N)C2OC(C)(C)O[C@@H]21.
What is the InChIKey of [(7R,7aR)-4-amino-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-7-yl] acetate?
The InChIKey is GFKNBUFPAMYJKV-GCJDJSOWSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-5(13)14-6-4-12-9(11)8-7(6)15-10(2,3)16-8/h6-8H,4H2,1-3H3,(H2,11,12)/t6-,7-,8?/m1/s1.
What are the key properties of [(7R,7aR)-4-amino-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-7-yl] acetate?
[(7R,7aR)-4-amino-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-7-yl] acetate has a molecular weight of 228.25 g/mol, XLogP of -0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,7aR)-4-amino-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-7-yl] acetate is sourced from PubChem (CID 147629433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).