(3aR,4R,6aS)-4-ethyl-2,2-dimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole

C9H16NO3- — CID 130438921

IUPAC(3aR,4R,6aS)-4-ethyl-2,2-dimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
SMILESCC[C@@H]1[C@H]2OC(C)(C)O[C@H]2CN1[O-]
InChIInChI=1S/C9H16NO3/c1-4-6-8-7(5-10(6)11)12-9(2,3)13-8/h6-8H,4-5H2,1-3H3/q-1/t6-,7+,8-/m1/s1
InChIKeyOZKJJTZQSNUOJL-GJMOJQLCSA-N
MW186.23 g/mol
LogP1.10
Rot. Bonds1

About (3aR,4R,6aS)-4-ethyl-2,2-dimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole

(3aR,4R,6aS)-4-ethyl-2,2-dimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole (PubChem CID 130438921) has the molecular formula C9H16NO3- and a molecular weight of 186.23 g/mol. Its IUPAC name is (3aR,4R,6aS)-4-ethyl-2,2-dimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole.

Molecular Properties

Compound Name(3aR,4R,6aS)-4-ethyl-2,2-dimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
PubChem CID130438921
Molecular FormulaC9H16NO3-
Molecular Weight186.23 g/mol
Exact Mass186.11
IUPAC Name(3aR,4R,6aS)-4-ethyl-2,2-dimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
SMILESCC[C@@H]1[C@H]2OC(C)(C)O[C@H]2CN1[O-]
InChIInChI=1S/C9H16NO3/c1-4-6-8-7(5-10(6)11)12-9(2,3)13-8/h6-8H,4-5H2,1-3H3/q-1/t6-,7+,8-/m1/s1
InChIKeyOZKJJTZQSNUOJL-GJMOJQLCSA-N
XLogP1.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-4-ethyl-2,2-dimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The IUPAC name of (3aR,4R,6aS)-4-ethyl-2,2-dimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole (CID 130438921) is (3aR,4R,6aS)-4-ethyl-2,2-dimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole.
What is the SMILES notation for (3aR,4R,6aS)-4-ethyl-2,2-dimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The canonical SMILES for (3aR,4R,6aS)-4-ethyl-2,2-dimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole is CC[C@@H]1[C@H]2OC(C)(C)O[C@H]2CN1[O-].
What is the InChIKey of (3aR,4R,6aS)-4-ethyl-2,2-dimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The InChIKey is OZKJJTZQSNUOJL-GJMOJQLCSA-N. The full InChI is InChI=1S/C9H16NO3/c1-4-6-8-7(5-10(6)11)12-9(2,3)13-8/h6-8H,4-5H2,1-3H3/q-1/t6-,7+,8-/m1/s1.
What are the key properties of (3aR,4R,6aS)-4-ethyl-2,2-dimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
(3aR,4R,6aS)-4-ethyl-2,2-dimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole has a molecular weight of 186.23 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-4-ethyl-2,2-dimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole is sourced from PubChem (CID 130438921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).