[(1R,2R)-2-methylcyclopentyl]methyl 5-cyano-1H-pyrrole-2-carboxylate

C13H16N2O2 — CID 166262627

IUPAC[(1R,2R)-2-methylcyclopentyl]methyl 5-cyano-1H-pyrrole-2-carboxylate
SMILESC[C@@H]1CCC[C@H]1COC(=O)c1ccc(C#N)[nH]1
InChIInChI=1S/C13H16N2O2/c1-9-3-2-4-10(9)8-17-13(16)12-6-5-11(7-14)15-12/h5-6,9-10,15H,2-4,8H2,1H3/t9-,10+/m1/s1
InChIKeyPBXHTQXPAVDEPD-ZJUUUORDSA-N
MW232.28 g/mol
LogP2.48
Rot. Bonds3

About [(1R,2R)-2-methylcyclopentyl]methyl 5-cyano-1H-pyrrole-2-carboxylate

[(1R,2R)-2-methylcyclopentyl]methyl 5-cyano-1H-pyrrole-2-carboxylate (PubChem CID 166262627) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is [(1R,2R)-2-methylcyclopentyl]methyl 5-cyano-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(1R,2R)-2-methylcyclopentyl]methyl 5-cyano-1H-pyrrole-2-carboxylate
PubChem CID166262627
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name[(1R,2R)-2-methylcyclopentyl]methyl 5-cyano-1H-pyrrole-2-carboxylate
SMILESC[C@@H]1CCC[C@H]1COC(=O)c1ccc(C#N)[nH]1
InChIInChI=1S/C13H16N2O2/c1-9-3-2-4-10(9)8-17-13(16)12-6-5-11(7-14)15-12/h5-6,9-10,15H,2-4,8H2,1H3/t9-,10+/m1/s1
InChIKeyPBXHTQXPAVDEPD-ZJUUUORDSA-N
XLogP2.48
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-methylcyclopentyl]methyl 5-cyano-1H-pyrrole-2-carboxylate?
The IUPAC name of [(1R,2R)-2-methylcyclopentyl]methyl 5-cyano-1H-pyrrole-2-carboxylate (CID 166262627) is [(1R,2R)-2-methylcyclopentyl]methyl 5-cyano-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(1R,2R)-2-methylcyclopentyl]methyl 5-cyano-1H-pyrrole-2-carboxylate?
The canonical SMILES for [(1R,2R)-2-methylcyclopentyl]methyl 5-cyano-1H-pyrrole-2-carboxylate is C[C@@H]1CCC[C@H]1COC(=O)c1ccc(C#N)[nH]1.
What is the InChIKey of [(1R,2R)-2-methylcyclopentyl]methyl 5-cyano-1H-pyrrole-2-carboxylate?
The InChIKey is PBXHTQXPAVDEPD-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-9-3-2-4-10(9)8-17-13(16)12-6-5-11(7-14)15-12/h5-6,9-10,15H,2-4,8H2,1H3/t9-,10+/m1/s1.
What are the key properties of [(1R,2R)-2-methylcyclopentyl]methyl 5-cyano-1H-pyrrole-2-carboxylate?
[(1R,2R)-2-methylcyclopentyl]methyl 5-cyano-1H-pyrrole-2-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-methylcyclopentyl]methyl 5-cyano-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166262627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).