methyl 4-[(tert-butylamino)methyl]-1H-pyrrole-2-carboxylate

C11H18N2O2 — CID 115684738

IUPACmethyl 4-[(tert-butylamino)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(CNC(C)(C)C)c[nH]1
InChIInChI=1S/C11H18N2O2/c1-11(2,3)13-7-8-5-9(12-6-8)10(14)15-4/h5-6,12-13H,7H2,1-4H3
InChIKeyFCERXQQAXUFJNM-UHFFFAOYSA-N
MW210.28 g/mol
LogP1.69
Rot. Bonds3

About methyl 4-[(tert-butylamino)methyl]-1H-pyrrole-2-carboxylate

methyl 4-[(tert-butylamino)methyl]-1H-pyrrole-2-carboxylate (PubChem CID 115684738) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is methyl 4-[(tert-butylamino)methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(tert-butylamino)methyl]-1H-pyrrole-2-carboxylate
PubChem CID115684738
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Namemethyl 4-[(tert-butylamino)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(CNC(C)(C)C)c[nH]1
InChIInChI=1S/C11H18N2O2/c1-11(2,3)13-7-8-5-9(12-6-8)10(14)15-4/h5-6,12-13H,7H2,1-4H3
InChIKeyFCERXQQAXUFJNM-UHFFFAOYSA-N
XLogP1.69
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(aminomethyl)-1H-pyrrole-2-carboxylate
CID 54354997
methyl 4-[(butan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 115684726
2-[[(5-methoxycarbonyl-1H-pyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122127698
methyl 4-[[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]methyl]-1H-pyrrole-2-carboxylate
CID 111974653
methyl 4-tridec-2-enyl-1H-pyrrole-2-carboxylate
CID 54225837
methyl 4-[[but-3-yn-2-yl(methyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 119039800
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate
CID 102513755
N-[[4-[(tert-butylamino)methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 22251747
methyl 4-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 75438413
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-[(tert-butylamino)methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(tert-butylamino)methyl]-1H-pyrrole-2-carboxylate (CID 115684738) is methyl 4-[(tert-butylamino)methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(tert-butylamino)methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(tert-butylamino)methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(CNC(C)(C)C)c[nH]1.
What is the InChIKey of methyl 4-[(tert-butylamino)methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is FCERXQQAXUFJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-11(2,3)13-7-8-5-9(12-6-8)10(14)15-4/h5-6,12-13H,7H2,1-4H3.
What are the key properties of methyl 4-[(tert-butylamino)methyl]-1H-pyrrole-2-carboxylate?
methyl 4-[(tert-butylamino)methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 210.28 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(tert-butylamino)methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 115684738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).