methyl 5-acetyl-2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate

C17H24N2O5 — CID 9451396

IUPACmethyl 5-acetyl-2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)N2C[C@@H](C)O[C@H](C)C2)[nH]c(C(C)=O)c1C
InChIInChI=1S/C17H24N2O5/c1-9-7-19(8-10(2)24-9)14(21)6-13-15(17(22)23-5)11(3)16(18-13)12(4)20/h9-10,18H,6-8H2,1-5H3/t9-,10-/m1/s1
InChIKeyUGWPHAXEXGWMCF-NXEZZACHSA-N
MW336.39 g/mol
LogP1.49
Rot. Bonds4

About methyl 5-acetyl-2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate

methyl 5-acetyl-2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 9451396) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl 5-acetyl-2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID9451396
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Namemethyl 5-acetyl-2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)N2C[C@@H](C)O[C@H](C)C2)[nH]c(C(C)=O)c1C
InChIInChI=1S/C17H24N2O5/c1-9-7-19(8-10(2)24-9)14(21)6-13-15(17(22)23-5)11(3)16(18-13)12(4)20/h9-10,18H,6-8H2,1-5H3/t9-,10-/m1/s1
InChIKeyUGWPHAXEXGWMCF-NXEZZACHSA-N
XLogP1.49
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-acetyl-2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate (CID 9451396) is methyl 5-acetyl-2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(CC(=O)N2C[C@@H](C)O[C@H](C)C2)[nH]c(C(C)=O)c1C.
What is the InChIKey of methyl 5-acetyl-2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is UGWPHAXEXGWMCF-NXEZZACHSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-9-7-19(8-10(2)24-9)14(21)6-13-15(17(22)23-5)11(3)16(18-13)12(4)20/h9-10,18H,6-8H2,1-5H3/t9-,10-/m1/s1.
What are the key properties of methyl 5-acetyl-2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
methyl 5-acetyl-2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 9451396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).