methyl 3-methyl-2-[[2-(1H-pyrrol-3-yl)ethylamino]methyl]butanoate

C13H22N2O2 — CID 115253432

IUPACmethyl 3-methyl-2-[[2-(1H-pyrrol-3-yl)ethylamino]methyl]butanoate
SMILESCOC(=O)C(CNCCc1cc[nH]c1)C(C)C
InChIInChI=1S/C13H22N2O2/c1-10(2)12(13(16)17-3)9-15-7-5-11-4-6-14-8-11/h4,6,8,10,12,14-15H,5,7,9H2,1-3H3
InChIKeyHSXJMCFCHGDTHZ-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.59
Rot. Bonds7

About methyl 3-methyl-2-[[2-(1H-pyrrol-3-yl)ethylamino]methyl]butanoate

methyl 3-methyl-2-[[2-(1H-pyrrol-3-yl)ethylamino]methyl]butanoate (PubChem CID 115253432) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl 3-methyl-2-[[2-(1H-pyrrol-3-yl)ethylamino]methyl]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[2-(1H-pyrrol-3-yl)ethylamino]methyl]butanoate
PubChem CID115253432
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Namemethyl 3-methyl-2-[[2-(1H-pyrrol-3-yl)ethylamino]methyl]butanoate
SMILESCOC(=O)C(CNCCc1cc[nH]c1)C(C)C
InChIInChI=1S/C13H22N2O2/c1-10(2)12(13(16)17-3)9-15-7-5-11-4-6-14-8-11/h4,6,8,10,12,14-15H,5,7,9H2,1-3H3
InChIKeyHSXJMCFCHGDTHZ-UHFFFAOYSA-N
XLogP1.59
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-methyl-2-[(2-phenylethylamino)methyl]butanoate
CID 14442921
2-(aminomethyl)-3-methyl-N-[2-(1H-pyrrol-3-yl)ethyl]butanamide
CID 115187573
methyl 2-[[2-(3-fluorophenyl)ethylamino]methyl]-3-methylbutanoate
CID 115253437
2-(methylamino)-3-[2-(1H-pyrrol-3-yl)ethylamino]propanoic acid
CID 115256241
3-methyl-2-[(1H-pyrrol-3-ylmethylamino)methyl]butanoic acid
CID 115250331
N-(methoxymethyl)-2-(1H-pyrrol-3-yl)ethanamine
CID 115258865
N-ethyl-2-(1H-pyrrol-3-yl)ethanamine
CID 82490381
2-(1H-pyrrol-3-yl)ethylurea
CID 115168515
2-[[2-(4-chlorophenyl)ethylamino]methyl]-3-methylbutanoic acid
CID 115250406
N-[2-(1H-pyrrol-3-yl)ethyl]carbamoyl chloride
CID 115194921
3-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]butanamide
CID 115176543
2-(ethylamino)-N-[2-(1H-pyrrol-3-yl)ethyl]acetamide
CID 115158043

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[2-(1H-pyrrol-3-yl)ethylamino]methyl]butanoate?
The IUPAC name of methyl 3-methyl-2-[[2-(1H-pyrrol-3-yl)ethylamino]methyl]butanoate (CID 115253432) is methyl 3-methyl-2-[[2-(1H-pyrrol-3-yl)ethylamino]methyl]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[[2-(1H-pyrrol-3-yl)ethylamino]methyl]butanoate?
The canonical SMILES for methyl 3-methyl-2-[[2-(1H-pyrrol-3-yl)ethylamino]methyl]butanoate is COC(=O)C(CNCCc1cc[nH]c1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[[2-(1H-pyrrol-3-yl)ethylamino]methyl]butanoate?
The InChIKey is HSXJMCFCHGDTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-10(2)12(13(16)17-3)9-15-7-5-11-4-6-14-8-11/h4,6,8,10,12,14-15H,5,7,9H2,1-3H3.
What are the key properties of methyl 3-methyl-2-[[2-(1H-pyrrol-3-yl)ethylamino]methyl]butanoate?
methyl 3-methyl-2-[[2-(1H-pyrrol-3-yl)ethylamino]methyl]butanoate has a molecular weight of 238.33 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[2-(1H-pyrrol-3-yl)ethylamino]methyl]butanoate is sourced from PubChem (CID 115253432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).