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

C9H17NO3 — CID 118446184

IUPAC(3aR,4R,6aS)-4-ethyl-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
SMILESCC[C@@H]1[C@H]2OC(C)(C)O[C@H]2CN1O
InChIInChI=1S/C9H17NO3/c1-4-6-8-7(5-10(6)11)12-9(2,3)13-8/h6-8,11H,4-5H2,1-3H3/t6-,7+,8-/m1/s1
InChIKeySMDUQMFLEBLFHP-GJMOJQLCSA-N
MW187.24 g/mol
LogP0.99
Rot. Bonds1

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

(3aR,4R,6aS)-4-ethyl-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole (PubChem CID 118446184) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is (3aR,4R,6aS)-4-ethyl-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole.

Molecular Properties

Compound Name(3aR,4R,6aS)-4-ethyl-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
PubChem CID118446184
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name(3aR,4R,6aS)-4-ethyl-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
SMILESCC[C@@H]1[C@H]2OC(C)(C)O[C@H]2CN1O
InChIInChI=1S/C9H17NO3/c1-4-6-8-7(5-10(6)11)12-9(2,3)13-8/h6-8,11H,4-5H2,1-3H3/t6-,7+,8-/m1/s1
InChIKeySMDUQMFLEBLFHP-GJMOJQLCSA-N
XLogP0.99
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-4-ethyl-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The IUPAC name of (3aR,4R,6aS)-4-ethyl-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole (CID 118446184) is (3aR,4R,6aS)-4-ethyl-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole.
What is the SMILES notation for (3aR,4R,6aS)-4-ethyl-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The canonical SMILES for (3aR,4R,6aS)-4-ethyl-5-hydroxy-2,2-dimethyl-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]2CN1O.
What is the InChIKey of (3aR,4R,6aS)-4-ethyl-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The InChIKey is SMDUQMFLEBLFHP-GJMOJQLCSA-N. The full InChI is InChI=1S/C9H17NO3/c1-4-6-8-7(5-10(6)11)12-9(2,3)13-8/h6-8,11H,4-5H2,1-3H3/t6-,7+,8-/m1/s1.
What are the key properties of (3aR,4R,6aS)-4-ethyl-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
(3aR,4R,6aS)-4-ethyl-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole has a molecular weight of 187.24 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-4-ethyl-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole is sourced from PubChem (CID 118446184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).