methyl 5-acetyl-2-[2-(azetidin-1-yl)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate

C14H18N2O4 — CID 56810236

IUPACmethyl 5-acetyl-2-[2-(azetidin-1-yl)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)N2CCC2)[nH]c(C(C)=O)c1C
InChIInChI=1S/C14H18N2O4/c1-8-12(14(19)20-3)10(15-13(8)9(2)17)7-11(18)16-5-4-6-16/h15H,4-7H2,1-3H3
InChIKeyJXILIIXFSXTCAO-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.09
Rot. Bonds4

About methyl 5-acetyl-2-[2-(azetidin-1-yl)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate

methyl 5-acetyl-2-[2-(azetidin-1-yl)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 56810236) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is methyl 5-acetyl-2-[2-(azetidin-1-yl)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-[2-(azetidin-1-yl)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID56810236
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Namemethyl 5-acetyl-2-[2-(azetidin-1-yl)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)N2CCC2)[nH]c(C(C)=O)c1C
InChIInChI=1S/C14H18N2O4/c1-8-12(14(19)20-3)10(15-13(8)9(2)17)7-11(18)16-5-4-6-16/h15H,4-7H2,1-3H3
InChIKeyJXILIIXFSXTCAO-UHFFFAOYSA-N
XLogP1.09
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-acetyl-2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
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methyl 5-acetyl-2-[2-[cyclopentyl(ethyl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
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methyl 5-acetyl-2-[2-(N,4-dimethylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 60621816
methyl 5-acetyl-2-[2-(4-bromoanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 17476308
methyl 5-acetyl-2-[2-(3,5-difluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-[2-(azetidin-1-yl)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-acetyl-2-[2-(azetidin-1-yl)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate (CID 56810236) is methyl 5-acetyl-2-[2-(azetidin-1-yl)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-[2-(azetidin-1-yl)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-[2-(azetidin-1-yl)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(CC(=O)N2CCC2)[nH]c(C(C)=O)c1C.
What is the InChIKey of methyl 5-acetyl-2-[2-(azetidin-1-yl)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is JXILIIXFSXTCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-8-12(14(19)20-3)10(15-13(8)9(2)17)7-11(18)16-5-4-6-16/h15H,4-7H2,1-3H3.
What are the key properties of methyl 5-acetyl-2-[2-(azetidin-1-yl)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
methyl 5-acetyl-2-[2-(azetidin-1-yl)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 278.31 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-[2-(azetidin-1-yl)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 56810236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).