1-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanone

C9H15NO3 — CID 70332694

IUPAC1-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanone
SMILESCC(=O)[C@H]1NC[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C9H15NO3/c1-5(11)7-8-6(4-10-7)12-9(2,3)13-8/h6-8,10H,4H2,1-3H3/t6-,7+,8-/m0/s1
InChIKeyCHPOMLOZUHMDSE-RNJXMRFFSA-N
MW185.22 g/mol
LogP0.07
Rot. Bonds1

About 1-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanone

1-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanone (PubChem CID 70332694) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 1-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanone
PubChem CID70332694
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name1-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanone
SMILESCC(=O)[C@H]1NC[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C9H15NO3/c1-5(11)7-8-6(4-10-7)12-9(2,3)13-8/h6-8,10H,4H2,1-3H3/t6-,7+,8-/m0/s1
InChIKeyCHPOMLOZUHMDSE-RNJXMRFFSA-N
XLogP0.07
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanone?
The IUPAC name of 1-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanone (CID 70332694) is 1-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanone.
What is the SMILES notation for 1-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanone?
The canonical SMILES for 1-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanone is CC(=O)[C@H]1NC[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of 1-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanone?
The InChIKey is CHPOMLOZUHMDSE-RNJXMRFFSA-N. The full InChI is InChI=1S/C9H15NO3/c1-5(11)7-8-6(4-10-7)12-9(2,3)13-8/h6-8,10H,4H2,1-3H3/t6-,7+,8-/m0/s1.
What are the key properties of 1-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanone?
1-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanone has a molecular weight of 185.22 g/mol, XLogP of 0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanone is sourced from PubChem (CID 70332694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).