methyl 4-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylamino]-4-oxobutanoate

C15H22N2O3 — CID 110786306

IUPACmethyl 4-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NCc1cc(C)n(C2CC2)c1C
InChIInChI=1S/C15H22N2O3/c1-10-8-12(11(2)17(10)13-4-5-13)9-16-14(18)6-7-15(19)20-3/h8,13H,4-7,9H2,1-3H3,(H,16,18)
InChIKeyODMCALQLDBCJFO-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.01
Rot. Bonds6

About methyl 4-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylamino]-4-oxobutanoate

methyl 4-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylamino]-4-oxobutanoate (PubChem CID 110786306) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 4-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylamino]-4-oxobutanoate
PubChem CID110786306
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namemethyl 4-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NCc1cc(C)n(C2CC2)c1C
InChIInChI=1S/C15H22N2O3/c1-10-8-12(11(2)17(10)13-4-5-13)9-16-14(18)6-7-15(19)20-3/h8,13H,4-7,9H2,1-3H3,(H,16,18)
InChIKeyODMCALQLDBCJFO-UHFFFAOYSA-N
XLogP2.01
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylamino]-4-oxobutanoate (CID 110786306) is methyl 4-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylamino]-4-oxobutanoate is COC(=O)CCC(=O)NCc1cc(C)n(C2CC2)c1C.
What is the InChIKey of methyl 4-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylamino]-4-oxobutanoate?
The InChIKey is ODMCALQLDBCJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10-8-12(11(2)17(10)13-4-5-13)9-16-14(18)6-7-15(19)20-3/h8,13H,4-7,9H2,1-3H3,(H,16,18).
What are the key properties of methyl 4-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylamino]-4-oxobutanoate?
methyl 4-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylamino]-4-oxobutanoate has a molecular weight of 278.35 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylamino]-4-oxobutanoate is sourced from PubChem (CID 110786306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).