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

C12H18N2O2 — CID 115684747

IUPACmethyl 4-[(cyclobutylmethylamino)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(CNCC2CCC2)c[nH]1
InChIInChI=1S/C12H18N2O2/c1-16-12(15)11-5-10(8-14-11)7-13-6-9-3-2-4-9/h5,8-9,13-14H,2-4,6-7H2,1H3
InChIKeyABPNMSGILDGOKL-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.69
Rot. Bonds5

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

methyl 4-[(cyclobutylmethylamino)methyl]-1H-pyrrole-2-carboxylate (PubChem CID 115684747) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is methyl 4-[(cyclobutylmethylamino)methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(cyclobutylmethylamino)methyl]-1H-pyrrole-2-carboxylate
PubChem CID115684747
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Namemethyl 4-[(cyclobutylmethylamino)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(CNCC2CCC2)c[nH]1
InChIInChI=1S/C12H18N2O2/c1-16-12(15)11-5-10(8-14-11)7-13-6-9-3-2-4-9/h5,8-9,13-14H,2-4,6-7H2,1H3
InChIKeyABPNMSGILDGOKL-UHFFFAOYSA-N
XLogP1.69
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.69
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-(aminomethyl)-1H-pyrrole-2-carboxylate
CID 54354997
methyl 5-[(cyclobutylmethylamino)methyl]furan-2-carboxylate
CID 43775265
2-[[(5-methoxycarbonyl-1H-pyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122127698
methyl 4-[(butan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 115684726
methyl 4-[[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]methyl]-1H-pyrrole-2-carboxylate
CID 111974653
1-cyclobutyl-N-[(4-methylphenyl)methyl]methanamine
CID 43298526
methyl 4-(cyclopentanecarbonyl)-1H-pyrrole-2-carboxylate
CID 67487545
methyl 4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate
CID 63243065
4-[(cyclobutylmethylamino)methyl]benzene-1,2-diol
CID 43298488
4-[(cyclobutylmethylamino)methyl]-N-methylaniline
CID 115212787
methyl 4-[[(2-methylcyclopentyl)methylamino]methyl]benzoate
CID 107416889

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(cyclobutylmethylamino)methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(cyclobutylmethylamino)methyl]-1H-pyrrole-2-carboxylate (CID 115684747) is methyl 4-[(cyclobutylmethylamino)methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(cyclobutylmethylamino)methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(cyclobutylmethylamino)methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(CNCC2CCC2)c[nH]1.
What is the InChIKey of methyl 4-[(cyclobutylmethylamino)methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is ABPNMSGILDGOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-16-12(15)11-5-10(8-14-11)7-13-6-9-3-2-4-9/h5,8-9,13-14H,2-4,6-7H2,1H3.
What are the key properties of methyl 4-[(cyclobutylmethylamino)methyl]-1H-pyrrole-2-carboxylate?
methyl 4-[(cyclobutylmethylamino)methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 222.29 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(cyclobutylmethylamino)methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 115684747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).