methyl 4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]butanoate

C13H22N2O2 — CID 115233545

IUPACmethyl 4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]butanoate
SMILESCOC(=O)CCCNCC(C)(C)c1cc[nH]c1
InChIInChI=1S/C13H22N2O2/c1-13(2,11-6-8-14-9-11)10-15-7-4-5-12(16)17-3/h6,8-9,14-15H,4-5,7,10H2,1-3H3
InChIKeyQOFGNPWFLFAFLT-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.84
Rot. Bonds7

About methyl 4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]butanoate

methyl 4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]butanoate (PubChem CID 115233545) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl 4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]butanoate
PubChem CID115233545
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Namemethyl 4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]butanoate
SMILESCOC(=O)CCCNCC(C)(C)c1cc[nH]c1
InChIInChI=1S/C13H22N2O2/c1-13(2,11-6-8-14-9-11)10-15-7-4-5-12(16)17-3/h6,8-9,14-15H,4-5,7,10H2,1-3H3
InChIKeyQOFGNPWFLFAFLT-UHFFFAOYSA-N
XLogP1.84
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 ≤ 51.84
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 4-[[2-(4-bromophenyl)-2-methylpropyl]amino]butanoate
CID 115233542
2,2-dimethyl-4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]butanoic acid
CID 115221241
methyl 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]butanoate
CID 115233553
4-(methylamino)-N-[2-methyl-2-(1H-pyrrol-3-yl)propyl]butanamide
CID 115155852
methyl 4-(2,2-dimethylpropylamino)butanoate
CID 61168407
2-hydroxy-2-methyl-N-[2-methyl-2-(1H-pyrrol-3-yl)propyl]propanamide
CID 115179044
4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid
CID 115218819
2-(hydroxymethyl)-3-methyl-N-[2-methyl-2-(1H-pyrrol-3-yl)propyl]butanamide
CID 115187443
2-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]carbamoyl]butanoic acid
CID 115186116
N-[[1-(aminomethyl)cyclobutyl]methyl]-2-methyl-2-(1H-pyrrol-3-yl)propan-1-amine
CID 115245998
methyl 4-[(3-methoxy-3-oxopropyl)amino]butanoate
CID 60926530
methyl 4-(2,3,3-trimethylbutylamino)butanoate
CID 83144515

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]butanoate (CID 115233545) is methyl 4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]butanoate is COC(=O)CCCNCC(C)(C)c1cc[nH]c1.
What is the InChIKey of methyl 4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]butanoate?
The InChIKey is QOFGNPWFLFAFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-13(2,11-6-8-14-9-11)10-15-7-4-5-12(16)17-3/h6,8-9,14-15H,4-5,7,10H2,1-3H3.
What are the key properties of methyl 4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]butanoate?
methyl 4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]butanoate has a molecular weight of 238.33 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]butanoate is sourced from PubChem (CID 115233545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).