methyl 4-(aminomethyl)-1H-pyrrole-2-carboxylate

C7H10N2O2 — CID 54354997

IUPACmethyl 4-(aminomethyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(CN)c[nH]1
InChIInChI=1S/C7H10N2O2/c1-11-7(10)6-2-5(3-8)4-9-6/h2,4,9H,3,8H2,1H3
InChIKeyUIMNBLWXBSZNOI-UHFFFAOYSA-N
MW154.17 g/mol
LogP0.26
Rot. Bonds2

About methyl 4-(aminomethyl)-1H-pyrrole-2-carboxylate

methyl 4-(aminomethyl)-1H-pyrrole-2-carboxylate (PubChem CID 54354997) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is methyl 4-(aminomethyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(aminomethyl)-1H-pyrrole-2-carboxylate
PubChem CID54354997
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Namemethyl 4-(aminomethyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(CN)c[nH]1
InChIInChI=1S/C7H10N2O2/c1-11-7(10)6-2-5(3-8)4-9-6/h2,4,9H,3,8H2,1H3
InChIKeyUIMNBLWXBSZNOI-UHFFFAOYSA-N
XLogP0.26
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(tert-butylamino)methyl]-1H-pyrrole-2-carboxylate
CID 115684738
methyl 4-(1,2-diaminoethyl)-1H-pyrrole-2-carboxylate
CID 55293233
methyl 4-[(butan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 115684726
methyl 4-[(cyclobutylmethylamino)methyl]-1H-pyrrole-2-carboxylate
CID 115684747
methyl 4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-1H-pyrrole-2-carboxylate
CID 120780558
methyl 4-[[but-3-yn-2-yl(methyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 119039800
2-[[(5-methoxycarbonyl-1H-pyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122127698
methyl 4-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 75438413
ethyl 4-[2-(4-methylphenyl)ethyl]-1H-pyrrole-2-carboxylate
CID 57452877
methyl 4-(3-methoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylate
CID 169479044
methyl 4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]-1H-pyrrole-2-carboxylate
CID 120769324
4-(5-methoxycarbonyl-1H-pyrrol-3-yl)-4-oxobutanoic acid
CID 71756080

Frequently Asked Questions

What is the IUPAC name of methyl 4-(aminomethyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-(aminomethyl)-1H-pyrrole-2-carboxylate (CID 54354997) is methyl 4-(aminomethyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(aminomethyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(aminomethyl)-1H-pyrrole-2-carboxylate is COC(=O)c1cc(CN)c[nH]1.
What is the InChIKey of methyl 4-(aminomethyl)-1H-pyrrole-2-carboxylate?
The InChIKey is UIMNBLWXBSZNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2/c1-11-7(10)6-2-5(3-8)4-9-6/h2,4,9H,3,8H2,1H3.
What are the key properties of methyl 4-(aminomethyl)-1H-pyrrole-2-carboxylate?
methyl 4-(aminomethyl)-1H-pyrrole-2-carboxylate has a molecular weight of 154.17 g/mol, XLogP of 0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(aminomethyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 54354997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).