methyl 4-[3-[1-(methylamino)propyl]pyrrol-1-yl]butanoate

C13H22N2O2 — CID 79104624

IUPACmethyl 4-[3-[1-(methylamino)propyl]pyrrol-1-yl]butanoate
SMILESCCC(NC)c1ccn(CCCC(=O)OC)c1
InChIInChI=1S/C13H22N2O2/c1-4-12(14-2)11-7-9-15(10-11)8-5-6-13(16)17-3/h7,9-10,12,14H,4-6,8H2,1-3H3
InChIKeyGOBBUNPBTQJBSJ-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.11
Rot. Bonds7

About methyl 4-[3-[1-(methylamino)propyl]pyrrol-1-yl]butanoate

methyl 4-[3-[1-(methylamino)propyl]pyrrol-1-yl]butanoate (PubChem CID 79104624) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl 4-[3-[1-(methylamino)propyl]pyrrol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-[1-(methylamino)propyl]pyrrol-1-yl]butanoate
PubChem CID79104624
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Namemethyl 4-[3-[1-(methylamino)propyl]pyrrol-1-yl]butanoate
SMILESCCC(NC)c1ccn(CCCC(=O)OC)c1
InChIInChI=1S/C13H22N2O2/c1-4-12(14-2)11-7-9-15(10-11)8-5-6-13(16)17-3/h7,9-10,12,14H,4-6,8H2,1-3H3
InChIKeyGOBBUNPBTQJBSJ-UHFFFAOYSA-N
XLogP2.11
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[1-(methylamino)propyl]pyrrol-1-yl]butanoate?
The IUPAC name of methyl 4-[3-[1-(methylamino)propyl]pyrrol-1-yl]butanoate (CID 79104624) is methyl 4-[3-[1-(methylamino)propyl]pyrrol-1-yl]butanoate.
What is the SMILES notation for methyl 4-[3-[1-(methylamino)propyl]pyrrol-1-yl]butanoate?
The canonical SMILES for methyl 4-[3-[1-(methylamino)propyl]pyrrol-1-yl]butanoate is CCC(NC)c1ccn(CCCC(=O)OC)c1.
What is the InChIKey of methyl 4-[3-[1-(methylamino)propyl]pyrrol-1-yl]butanoate?
The InChIKey is GOBBUNPBTQJBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-4-12(14-2)11-7-9-15(10-11)8-5-6-13(16)17-3/h7,9-10,12,14H,4-6,8H2,1-3H3.
What are the key properties of methyl 4-[3-[1-(methylamino)propyl]pyrrol-1-yl]butanoate?
methyl 4-[3-[1-(methylamino)propyl]pyrrol-1-yl]butanoate has a molecular weight of 238.33 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[1-(methylamino)propyl]pyrrol-1-yl]butanoate is sourced from PubChem (CID 79104624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).