methyl 4-methyl-2-(1H-pyrrol-2-ylmethylamino)pentanoate

C12H20N2O2 — CID 62329227

IUPACmethyl 4-methyl-2-(1H-pyrrol-2-ylmethylamino)pentanoate
SMILESCOC(=O)C(CC(C)C)NCc1ccc[nH]1
InChIInChI=1S/C12H20N2O2/c1-9(2)7-11(12(15)16-3)14-8-10-5-4-6-13-10/h4-6,9,11,13-14H,7-8H2,1-3H3
InChIKeyVESBZMNURHYBIF-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.69
Rot. Bonds6

About methyl 4-methyl-2-(1H-pyrrol-2-ylmethylamino)pentanoate

methyl 4-methyl-2-(1H-pyrrol-2-ylmethylamino)pentanoate (PubChem CID 62329227) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl 4-methyl-2-(1H-pyrrol-2-ylmethylamino)pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-(1H-pyrrol-2-ylmethylamino)pentanoate
PubChem CID62329227
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Namemethyl 4-methyl-2-(1H-pyrrol-2-ylmethylamino)pentanoate
SMILESCOC(=O)C(CC(C)C)NCc1ccc[nH]1
InChIInChI=1S/C12H20N2O2/c1-9(2)7-11(12(15)16-3)14-8-10-5-4-6-13-10/h4-6,9,11,13-14H,7-8H2,1-3H3
InChIKeyVESBZMNURHYBIF-UHFFFAOYSA-N
XLogP1.69
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-2-[(2-methoxyphenyl)methylamino]-4-methylpentanoate
CID 101125242
methyl 2-[(4-chlorophenyl)methylamino]-4-methylpentanoate
CID 43230599
methyl 2-[(2-hydroxy-3-methylphenyl)methylamino]-4-methylpentanoate
CID 112606468
2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid
CID 103245773
methyl 2-[(4-tert-butylphenyl)methylamino]-4-methylpentanoate
CID 43231003
3-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid
CID 103245759
methyl 4-methyl-2-[(2,4,6-trimethylphenyl)methylamino]pentanoate
CID 43688936
methyl 2-[(3,5-difluorophenyl)methylamino]-4-methylpentanoate
CID 105403073
methyl 2-[(5-chlorofuran-2-yl)methylamino]-4-methylpentanoate
CID 60780311
methyl 2-[(3,4-dichlorophenyl)methylamino]-4-methylpentanoate
CID 43230623
2-methyl-N-(1H-pyrrol-2-ylmethyl)propanamide
CID 110374909
3-methyl-2-N-(1H-pyrrol-2-ylmethyl)butane-1,2-diamine
CID 115138127

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-(1H-pyrrol-2-ylmethylamino)pentanoate?
The IUPAC name of methyl 4-methyl-2-(1H-pyrrol-2-ylmethylamino)pentanoate (CID 62329227) is methyl 4-methyl-2-(1H-pyrrol-2-ylmethylamino)pentanoate.
What is the SMILES notation for methyl 4-methyl-2-(1H-pyrrol-2-ylmethylamino)pentanoate?
The canonical SMILES for methyl 4-methyl-2-(1H-pyrrol-2-ylmethylamino)pentanoate is COC(=O)C(CC(C)C)NCc1ccc[nH]1.
What is the InChIKey of methyl 4-methyl-2-(1H-pyrrol-2-ylmethylamino)pentanoate?
The InChIKey is VESBZMNURHYBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-9(2)7-11(12(15)16-3)14-8-10-5-4-6-13-10/h4-6,9,11,13-14H,7-8H2,1-3H3.
What are the key properties of methyl 4-methyl-2-(1H-pyrrol-2-ylmethylamino)pentanoate?
methyl 4-methyl-2-(1H-pyrrol-2-ylmethylamino)pentanoate has a molecular weight of 224.30 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-(1H-pyrrol-2-ylmethylamino)pentanoate is sourced from PubChem (CID 62329227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).