methyl 5-[(2,2-dimethylbutylamino)methyl]-1H-pyrrole-2-carboxylate

C13H22N2O2 — CID 103460418

IUPACmethyl 5-[(2,2-dimethylbutylamino)methyl]-1H-pyrrole-2-carboxylate
SMILESCCC(C)(C)CNCc1ccc(C(=O)OC)[nH]1
InChIInChI=1S/C13H22N2O2/c1-5-13(2,3)9-14-8-10-6-7-11(15-10)12(16)17-4/h6-7,14-15H,5,8-9H2,1-4H3
InChIKeyOKWCHZOBSYRRMF-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.33
Rot. Bonds6

About methyl 5-[(2,2-dimethylbutylamino)methyl]-1H-pyrrole-2-carboxylate

methyl 5-[(2,2-dimethylbutylamino)methyl]-1H-pyrrole-2-carboxylate (PubChem CID 103460418) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl 5-[(2,2-dimethylbutylamino)methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2,2-dimethylbutylamino)methyl]-1H-pyrrole-2-carboxylate
PubChem CID103460418
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Namemethyl 5-[(2,2-dimethylbutylamino)methyl]-1H-pyrrole-2-carboxylate
SMILESCCC(C)(C)CNCc1ccc(C(=O)OC)[nH]1
InChIInChI=1S/C13H22N2O2/c1-5-13(2,3)9-14-8-10-6-7-11(15-10)12(16)17-4/h6-7,14-15H,5,8-9H2,1-4H3
InChIKeyOKWCHZOBSYRRMF-UHFFFAOYSA-N
XLogP2.33
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-[(3-aminopropylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415788
methyl 5-[(3-methylbutylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415521
methyl 5-[[(3-hydroxycyclobutyl)methylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79416139
methyl 5-[[2-(4-chlorophenyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79415366
methyl 5-[(2-sulfamoylethylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415869
methyl 5-[(oxan-4-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415550
methyl 5-[[2-(dimethylsulfamoyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
CID 106335639
methyl 5-[(pyrrol-1-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415396
2-[[(5-methoxycarbonyl-1H-pyrrol-2-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122127844
methyl 5-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate
CID 106393417
methyl 5-[(4-propoxyanilino)methyl]-1H-pyrrole-2-carboxylate
CID 79406436
methyl 5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2-carboxylate
CID 79415604

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,2-dimethylbutylamino)methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[(2,2-dimethylbutylamino)methyl]-1H-pyrrole-2-carboxylate (CID 103460418) is methyl 5-[(2,2-dimethylbutylamino)methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[(2,2-dimethylbutylamino)methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[(2,2-dimethylbutylamino)methyl]-1H-pyrrole-2-carboxylate is CCC(C)(C)CNCc1ccc(C(=O)OC)[nH]1.
What is the InChIKey of methyl 5-[(2,2-dimethylbutylamino)methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is OKWCHZOBSYRRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-5-13(2,3)9-14-8-10-6-7-11(15-10)12(16)17-4/h6-7,14-15H,5,8-9H2,1-4H3.
What are the key properties of methyl 5-[(2,2-dimethylbutylamino)methyl]-1H-pyrrole-2-carboxylate?
methyl 5-[(2,2-dimethylbutylamino)methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2,2-dimethylbutylamino)methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 103460418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).