methyl 5-[[(3-methylcyclopentyl)amino]methyl]-1H-pyrrole-2-carboxylate

C13H20N2O2 — CID 114543965

IUPACmethyl 5-[[(3-methylcyclopentyl)amino]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNC2CCC(C)C2)[nH]1
InChIInChI=1S/C13H20N2O2/c1-9-3-4-10(7-9)14-8-11-5-6-12(15-11)13(16)17-2/h5-6,9-10,14-15H,3-4,7-8H2,1-2H3
InChIKeyJUEWMDAKEFYEFE-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.08
Rot. Bonds4

About methyl 5-[[(3-methylcyclopentyl)amino]methyl]-1H-pyrrole-2-carboxylate

methyl 5-[[(3-methylcyclopentyl)amino]methyl]-1H-pyrrole-2-carboxylate (PubChem CID 114543965) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl 5-[[(3-methylcyclopentyl)amino]methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(3-methylcyclopentyl)amino]methyl]-1H-pyrrole-2-carboxylate
PubChem CID114543965
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Namemethyl 5-[[(3-methylcyclopentyl)amino]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNC2CCC(C)C2)[nH]1
InChIInChI=1S/C13H20N2O2/c1-9-3-4-10(7-9)14-8-11-5-6-12(15-11)13(16)17-2/h5-6,9-10,14-15H,3-4,7-8H2,1-2H3
InChIKeyJUEWMDAKEFYEFE-UHFFFAOYSA-N
XLogP2.08
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(3-methylcyclopentyl)amino]methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[[(3-methylcyclopentyl)amino]methyl]-1H-pyrrole-2-carboxylate (CID 114543965) is methyl 5-[[(3-methylcyclopentyl)amino]methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[[(3-methylcyclopentyl)amino]methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[[(3-methylcyclopentyl)amino]methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(CNC2CCC(C)C2)[nH]1.
What is the InChIKey of methyl 5-[[(3-methylcyclopentyl)amino]methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is JUEWMDAKEFYEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-9-3-4-10(7-9)14-8-11-5-6-12(15-11)13(16)17-2/h5-6,9-10,14-15H,3-4,7-8H2,1-2H3.
What are the key properties of methyl 5-[[(3-methylcyclopentyl)amino]methyl]-1H-pyrrole-2-carboxylate?
methyl 5-[[(3-methylcyclopentyl)amino]methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(3-methylcyclopentyl)amino]methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 114543965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).