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

C11H18N2O2 — CID 115684726

IUPACmethyl 4-[(butan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate
SMILESCCC(C)NCc1c[nH]c(C(=O)OC)c1
InChIInChI=1S/C11H18N2O2/c1-4-8(2)12-6-9-5-10(13-7-9)11(14)15-3/h5,7-8,12-13H,4,6H2,1-3H3
InChIKeyGUARSXTXKIXDBS-UHFFFAOYSA-N
MW210.28 g/mol
LogP1.69
Rot. Bonds5

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

methyl 4-[(butan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate (PubChem CID 115684726) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is methyl 4-[(butan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(butan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate
PubChem CID115684726
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Namemethyl 4-[(butan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate
SMILESCCC(C)NCc1c[nH]c(C(=O)OC)c1
InChIInChI=1S/C11H18N2O2/c1-4-8(2)12-6-9-5-10(13-7-9)11(14)15-3/h5,7-8,12-13H,4,6H2,1-3H3
InChIKeyGUARSXTXKIXDBS-UHFFFAOYSA-N
XLogP1.69
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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-[(tert-butylamino)methyl]-1H-pyrrole-2-carboxylate
CID 115684738
methyl 4-(aminomethyl)-1H-pyrrole-2-carboxylate
CID 54354997
2-[[(5-methoxycarbonyl-1H-pyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122127698
methyl 5-[(butan-2-ylamino)methyl]furan-2-carboxylate chloride
CID 53314358
methyl 4-[(cyclobutylmethylamino)methyl]-1H-pyrrole-2-carboxylate
CID 115684747
methyl 4-[[but-3-yn-2-yl(methyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 119039800
N-[(4-ethylphenyl)methyl]butan-2-amine;hydrochloride
CID 17291451
4-ethyl-1H-pyrrole-2-carboxylic acid
CID 84648388
methyl 4-tridec-2-enyl-1H-pyrrole-2-carboxylate
CID 54225837
N-[(3,4-dimethoxyphenyl)methyl]butan-2-amine
CID 4717032
methyl 4-[[(2R)-1-ethylsulfonylpropan-2-yl]-methylcarbamoyl]-1H-pyrrole-2-carboxylate
CID 124880490
methyl 4-(3-methoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylate
CID 169479044

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(butan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(butan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate (CID 115684726) is methyl 4-[(butan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(butan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(butan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate is CCC(C)NCc1c[nH]c(C(=O)OC)c1.
What is the InChIKey of methyl 4-[(butan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is GUARSXTXKIXDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-4-8(2)12-6-9-5-10(13-7-9)11(14)15-3/h5,7-8,12-13H,4,6H2,1-3H3.
What are the key properties of methyl 4-[(butan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate?
methyl 4-[(butan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 210.28 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-[(butan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 115684726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).