methyl (4aR,7aS)-2-methyl-7-oxo-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate

C11H15NO3 — CID 101145399

IUPACmethyl (4aR,7aS)-2-methyl-7-oxo-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate
SMILESCOC(=O)C1=CN(C)C[C@H]2C(=O)CC[C@@H]12
InChIInChI=1S/C11H15NO3/c1-12-5-8-7(3-4-10(8)13)9(6-12)11(14)15-2/h6-8H,3-5H2,1-2H3/t7-,8-/m1/s1
InChIKeyCBPQCPVVOUPTHQ-HTQZYQBOSA-N
MW209.24 g/mol
LogP0.58
Rot. Bonds1

About methyl (4aR,7aS)-2-methyl-7-oxo-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate

methyl (4aR,7aS)-2-methyl-7-oxo-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate (PubChem CID 101145399) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is methyl (4aR,7aS)-2-methyl-7-oxo-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,7aS)-2-methyl-7-oxo-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate
PubChem CID101145399
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Namemethyl (4aR,7aS)-2-methyl-7-oxo-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate
SMILESCOC(=O)C1=CN(C)C[C@H]2C(=O)CC[C@@H]12
InChIInChI=1S/C11H15NO3/c1-12-5-8-7(3-4-10(8)13)9(6-12)11(14)15-2/h6-8H,3-5H2,1-2H3/t7-,8-/m1/s1
InChIKeyCBPQCPVVOUPTHQ-HTQZYQBOSA-N
XLogP0.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (4aR,7aS)-2-methyl-7-oxo-4a,5,6,7a-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)-2-methyl-7-oxo-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate?
The IUPAC name of methyl (4aR,7aS)-2-methyl-7-oxo-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate (CID 101145399) is methyl (4aR,7aS)-2-methyl-7-oxo-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate.
What is the SMILES notation for methyl (4aR,7aS)-2-methyl-7-oxo-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate?
The canonical SMILES for methyl (4aR,7aS)-2-methyl-7-oxo-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate is COC(=O)C1=CN(C)C[C@H]2C(=O)CC[C@@H]12.
What is the InChIKey of methyl (4aR,7aS)-2-methyl-7-oxo-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate?
The InChIKey is CBPQCPVVOUPTHQ-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H15NO3/c1-12-5-8-7(3-4-10(8)13)9(6-12)11(14)15-2/h6-8H,3-5H2,1-2H3/t7-,8-/m1/s1.
What are the key properties of methyl (4aR,7aS)-2-methyl-7-oxo-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate?
methyl (4aR,7aS)-2-methyl-7-oxo-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate has a molecular weight of 209.24 g/mol, XLogP of 0.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,7aS)-2-methyl-7-oxo-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate is sourced from PubChem (CID 101145399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).