methyl 2,2-dimethyl-3-[3-[1-(methylamino)butyl]pyrrol-1-yl]propanoate

C15H26N2O2 — CID 79621887

IUPACmethyl 2,2-dimethyl-3-[3-[1-(methylamino)butyl]pyrrol-1-yl]propanoate
SMILESCCCC(NC)c1ccn(CC(C)(C)C(=O)OC)c1
InChIInChI=1S/C15H26N2O2/c1-6-7-13(16-4)12-8-9-17(10-12)11-15(2,3)14(18)19-5/h8-10,13,16H,6-7,11H2,1-5H3
InChIKeyMYMQWCZXDZXPIG-UHFFFAOYSA-N
MW266.38 g/mol
LogP2.75
Rot. Bonds7

About methyl 2,2-dimethyl-3-[3-[1-(methylamino)butyl]pyrrol-1-yl]propanoate

methyl 2,2-dimethyl-3-[3-[1-(methylamino)butyl]pyrrol-1-yl]propanoate (PubChem CID 79621887) has the molecular formula C15H26N2O2 and a molecular weight of 266.38 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[3-[1-(methylamino)butyl]pyrrol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[3-[1-(methylamino)butyl]pyrrol-1-yl]propanoate
PubChem CID79621887
Molecular FormulaC15H26N2O2
Molecular Weight266.38 g/mol
Exact Mass266.20
IUPAC Namemethyl 2,2-dimethyl-3-[3-[1-(methylamino)butyl]pyrrol-1-yl]propanoate
SMILESCCCC(NC)c1ccn(CC(C)(C)C(=O)OC)c1
InChIInChI=1S/C15H26N2O2/c1-6-7-13(16-4)12-8-9-17(10-12)11-15(2,3)14(18)19-5/h8-10,13,16H,6-7,11H2,1-5H3
InChIKeyMYMQWCZXDZXPIG-UHFFFAOYSA-N
XLogP2.75
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-[3-[1-(methylamino)butyl]pyrrol-1-yl]propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-[3-[1-(methylamino)butyl]pyrrol-1-yl]propanoate (CID 79621887) is methyl 2,2-dimethyl-3-[3-[1-(methylamino)butyl]pyrrol-1-yl]propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-[3-[1-(methylamino)butyl]pyrrol-1-yl]propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-[3-[1-(methylamino)butyl]pyrrol-1-yl]propanoate is CCCC(NC)c1ccn(CC(C)(C)C(=O)OC)c1.
What is the InChIKey of methyl 2,2-dimethyl-3-[3-[1-(methylamino)butyl]pyrrol-1-yl]propanoate?
The InChIKey is MYMQWCZXDZXPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2/c1-6-7-13(16-4)12-8-9-17(10-12)11-15(2,3)14(18)19-5/h8-10,13,16H,6-7,11H2,1-5H3.
What are the key properties of methyl 2,2-dimethyl-3-[3-[1-(methylamino)butyl]pyrrol-1-yl]propanoate?
methyl 2,2-dimethyl-3-[3-[1-(methylamino)butyl]pyrrol-1-yl]propanoate has a molecular weight of 266.38 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-[3-[1-(methylamino)butyl]pyrrol-1-yl]propanoate is sourced from PubChem (CID 79621887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).