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

C12H20N2O2 — CID 79415521

IUPACmethyl 5-[(3-methylbutylamino)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNCCC(C)C)[nH]1
InChIInChI=1S/C12H20N2O2/c1-9(2)6-7-13-8-10-4-5-11(14-10)12(15)16-3/h4-5,9,13-14H,6-8H2,1-3H3
InChIKeyAHVWBBNNZIHCJG-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.94
Rot. Bonds6

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

methyl 5-[(3-methylbutylamino)methyl]-1H-pyrrole-2-carboxylate (PubChem CID 79415521) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl 5-[(3-methylbutylamino)methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3-methylbutylamino)methyl]-1H-pyrrole-2-carboxylate
PubChem CID79415521
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Namemethyl 5-[(3-methylbutylamino)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNCCC(C)C)[nH]1
InChIInChI=1S/C12H20N2O2/c1-9(2)6-7-13-8-10-4-5-11(14-10)12(15)16-3/h4-5,9,13-14H,6-8H2,1-3H3
InChIKeyAHVWBBNNZIHCJG-UHFFFAOYSA-N
XLogP1.94
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-methylbutylamino)methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[(3-methylbutylamino)methyl]-1H-pyrrole-2-carboxylate (CID 79415521) is methyl 5-[(3-methylbutylamino)methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[(3-methylbutylamino)methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[(3-methylbutylamino)methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(CNCCC(C)C)[nH]1.
What is the InChIKey of methyl 5-[(3-methylbutylamino)methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is AHVWBBNNZIHCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-9(2)6-7-13-8-10-4-5-11(14-10)12(15)16-3/h4-5,9,13-14H,6-8H2,1-3H3.
What are the key properties of methyl 5-[(3-methylbutylamino)methyl]-1H-pyrrole-2-carboxylate?
methyl 5-[(3-methylbutylamino)methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-methylbutylamino)methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 79415521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).