methyl 4-[[but-3-yn-2-yl(methyl)amino]methyl]-1H-pyrrole-2-carboxylate

C12H16N2O2 — CID 119039800

IUPACmethyl 4-[[but-3-yn-2-yl(methyl)amino]methyl]-1H-pyrrole-2-carboxylate
SMILESC#CC(C)N(C)Cc1c[nH]c(C(=O)OC)c1
InChIInChI=1S/C12H16N2O2/c1-5-9(2)14(3)8-10-6-11(13-7-10)12(15)16-4/h1,6-7,9,13H,8H2,2-4H3
InChIKeyLZVCNCCJUSDDGQ-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.25
Rot. Bonds4

About methyl 4-[[but-3-yn-2-yl(methyl)amino]methyl]-1H-pyrrole-2-carboxylate

methyl 4-[[but-3-yn-2-yl(methyl)amino]methyl]-1H-pyrrole-2-carboxylate (PubChem CID 119039800) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl 4-[[but-3-yn-2-yl(methyl)amino]methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[but-3-yn-2-yl(methyl)amino]methyl]-1H-pyrrole-2-carboxylate
PubChem CID119039800
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Namemethyl 4-[[but-3-yn-2-yl(methyl)amino]methyl]-1H-pyrrole-2-carboxylate
SMILESC#CC(C)N(C)Cc1c[nH]c(C(=O)OC)c1
InChIInChI=1S/C12H16N2O2/c1-5-9(2)14(3)8-10-6-11(13-7-10)12(15)16-4/h1,6-7,9,13H,8H2,2-4H3
InChIKeyLZVCNCCJUSDDGQ-UHFFFAOYSA-N
XLogP1.25
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(aminomethyl)-1H-pyrrole-2-carboxylate
CID 54354997
methyl 4-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 75438413
methyl 4-[(butan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 115684726
methyl 4-[(tert-butylamino)methyl]-1H-pyrrole-2-carboxylate
CID 115684738
2-[[(5-methoxycarbonyl-1H-pyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122127698
methyl 4-[[(1-ethyl-3-methylpiperidin-4-yl)-methylamino]methyl]-1H-pyrrole-2-carboxylate
CID 84594294
4-[(dimethylamino)methyl]-1H-pyrrole-2-carboxylic acid
CID 66955018
methyl 4-[(cyclobutylmethylamino)methyl]-1H-pyrrole-2-carboxylate
CID 115684747
methyl 4-[[(2R)-1-ethylsulfonylpropan-2-yl]-methylcarbamoyl]-1H-pyrrole-2-carboxylate
CID 124880490
methyl 4-(1,2-diaminoethyl)-1H-pyrrole-2-carboxylate
CID 55293233
methyl 4-[[[(3S)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]methyl]-1H-pyrrole-2-carboxylate
CID 97159507
methyl 4-[[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]methyl]-1H-pyrrole-2-carboxylate
CID 111974653

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[but-3-yn-2-yl(methyl)amino]methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[[but-3-yn-2-yl(methyl)amino]methyl]-1H-pyrrole-2-carboxylate (CID 119039800) is methyl 4-[[but-3-yn-2-yl(methyl)amino]methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[[but-3-yn-2-yl(methyl)amino]methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[[but-3-yn-2-yl(methyl)amino]methyl]-1H-pyrrole-2-carboxylate is C#CC(C)N(C)Cc1c[nH]c(C(=O)OC)c1.
What is the InChIKey of methyl 4-[[but-3-yn-2-yl(methyl)amino]methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is LZVCNCCJUSDDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-5-9(2)14(3)8-10-6-11(13-7-10)12(15)16-4/h1,6-7,9,13H,8H2,2-4H3.
What are the key properties of methyl 4-[[but-3-yn-2-yl(methyl)amino]methyl]-1H-pyrrole-2-carboxylate?
methyl 4-[[but-3-yn-2-yl(methyl)amino]methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 220.27 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[but-3-yn-2-yl(methyl)amino]methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 119039800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).