methyl (4aR,7aS)-7-(hydroxymethyl)-2,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate

C11H15NO3 — CID 162818011

IUPACmethyl (4aR,7aS)-7-(hydroxymethyl)-2,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate
SMILESCOC(=O)C1=CNC[C@@H]2C(CO)=CC[C@@H]12
InChIInChI=1S/C11H15NO3/c1-15-11(14)10-5-12-4-9-7(6-13)2-3-8(9)10/h2,5,8-9,12-13H,3-4,6H2,1H3/t8-,9-/m1/s1
InChIKeyXYHSTXNREBMIPY-RKDXNWHRSA-N
MW209.24 g/mol
LogP0.20
Rot. Bonds2

About methyl (4aR,7aS)-7-(hydroxymethyl)-2,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate

methyl (4aR,7aS)-7-(hydroxymethyl)-2,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate (PubChem CID 162818011) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is methyl (4aR,7aS)-7-(hydroxymethyl)-2,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,7aS)-7-(hydroxymethyl)-2,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate
PubChem CID162818011
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Namemethyl (4aR,7aS)-7-(hydroxymethyl)-2,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate
SMILESCOC(=O)C1=CNC[C@@H]2C(CO)=CC[C@@H]12
InChIInChI=1S/C11H15NO3/c1-15-11(14)10-5-12-4-9-7(6-13)2-3-8(9)10/h2,5,8-9,12-13H,3-4,6H2,1H3/t8-,9-/m1/s1
InChIKeyXYHSTXNREBMIPY-RKDXNWHRSA-N
XLogP0.20
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (4aR,7aS)-7-(hydroxymethyl)-2,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate 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 methyl (4aR,7aS)-7-(hydroxymethyl)-2,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate?
The IUPAC name of methyl (4aR,7aS)-7-(hydroxymethyl)-2,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate (CID 162818011) is methyl (4aR,7aS)-7-(hydroxymethyl)-2,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate.
What is the SMILES notation for methyl (4aR,7aS)-7-(hydroxymethyl)-2,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate?
The canonical SMILES for methyl (4aR,7aS)-7-(hydroxymethyl)-2,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate is COC(=O)C1=CNC[C@@H]2C(CO)=CC[C@@H]12.
What is the InChIKey of methyl (4aR,7aS)-7-(hydroxymethyl)-2,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate?
The InChIKey is XYHSTXNREBMIPY-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H15NO3/c1-15-11(14)10-5-12-4-9-7(6-13)2-3-8(9)10/h2,5,8-9,12-13H,3-4,6H2,1H3/t8-,9-/m1/s1.
What are the key properties of methyl (4aR,7aS)-7-(hydroxymethyl)-2,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate?
methyl (4aR,7aS)-7-(hydroxymethyl)-2,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate has a molecular weight of 209.24 g/mol, XLogP of 0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,7aS)-7-(hydroxymethyl)-2,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate is sourced from PubChem (CID 162818011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).