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

C8H13NO3 — CID 89149423

IUPAC(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-4-carbaldehyde
SMILESCC1(C)O[C@H]2[C@H](CN[C@@H]2C=O)O1
InChIInChI=1S/C8H13NO3/c1-8(2)11-6-3-9-5(4-10)7(6)12-8/h4-7,9H,3H2,1-2H3/t5-,6+,7-/m1/s1
InChIKeyWXUDKIUTLBHDHD-DSYKOEDSSA-N
MW171.20 g/mol
LogP-0.32
Rot. Bonds1

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

(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-4-carbaldehyde (PubChem CID 89149423) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is (3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-4-carbaldehyde.

Molecular Properties

Compound Name(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-4-carbaldehyde
PubChem CID89149423
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-4-carbaldehyde
SMILESCC1(C)O[C@H]2[C@H](CN[C@@H]2C=O)O1
InChIInChI=1S/C8H13NO3/c1-8(2)11-6-3-9-5(4-10)7(6)12-8/h4-7,9H,3H2,1-2H3/t5-,6+,7-/m1/s1
InChIKeyWXUDKIUTLBHDHD-DSYKOEDSSA-N
XLogP-0.32
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-4-carbaldehyde?
The IUPAC name of (3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-4-carbaldehyde (CID 89149423) is (3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-4-carbaldehyde.
What is the SMILES notation for (3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-4-carbaldehyde?
The canonical SMILES for (3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-4-carbaldehyde is CC1(C)O[C@H]2[C@H](CN[C@@H]2C=O)O1.
What is the InChIKey of (3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-4-carbaldehyde?
The InChIKey is WXUDKIUTLBHDHD-DSYKOEDSSA-N. The full InChI is InChI=1S/C8H13NO3/c1-8(2)11-6-3-9-5(4-10)7(6)12-8/h4-7,9H,3H2,1-2H3/t5-,6+,7-/m1/s1.
What are the key properties of (3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-4-carbaldehyde?
(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-4-carbaldehyde has a molecular weight of 171.20 g/mol, XLogP of -0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-4-carbaldehyde is sourced from PubChem (CID 89149423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).