methyl (3S)-8-acetyl-6-(3-methoxy-3-oxopropyl)-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate

C16H19NO6 — CID 11001773

IUPACmethyl (3S)-8-acetyl-6-(3-methoxy-3-oxopropyl)-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate
SMILESCOC(=O)CCc1cc(C(C)=O)c2n(c1=O)[C@H](C(=O)OC)CC2
InChIInChI=1S/C16H19NO6/c1-9(18)11-8-10(4-7-14(19)22-2)15(20)17-12(11)5-6-13(17)16(21)23-3/h8,13H,4-7H2,1-3H3/t13-/m0/s1
InChIKeyKFOPYGWVLSMAET-ZDUSSCGKSA-N
MW321.33 g/mol
LogP0.82
Rot. Bonds5

About methyl (3S)-8-acetyl-6-(3-methoxy-3-oxopropyl)-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate

methyl (3S)-8-acetyl-6-(3-methoxy-3-oxopropyl)-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate (PubChem CID 11001773) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is methyl (3S)-8-acetyl-6-(3-methoxy-3-oxopropyl)-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-8-acetyl-6-(3-methoxy-3-oxopropyl)-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate
PubChem CID11001773
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Namemethyl (3S)-8-acetyl-6-(3-methoxy-3-oxopropyl)-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate
SMILESCOC(=O)CCc1cc(C(C)=O)c2n(c1=O)[C@H](C(=O)OC)CC2
InChIInChI=1S/C16H19NO6/c1-9(18)11-8-10(4-7-14(19)22-2)15(20)17-12(11)5-6-13(17)16(21)23-3/h8,13H,4-7H2,1-3H3/t13-/m0/s1
InChIKeyKFOPYGWVLSMAET-ZDUSSCGKSA-N
XLogP0.82
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-8-acetyl-6-(3-methoxy-3-oxopropyl)-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate?
The IUPAC name of methyl (3S)-8-acetyl-6-(3-methoxy-3-oxopropyl)-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate (CID 11001773) is methyl (3S)-8-acetyl-6-(3-methoxy-3-oxopropyl)-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate.
What is the SMILES notation for methyl (3S)-8-acetyl-6-(3-methoxy-3-oxopropyl)-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate?
The canonical SMILES for methyl (3S)-8-acetyl-6-(3-methoxy-3-oxopropyl)-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate is COC(=O)CCc1cc(C(C)=O)c2n(c1=O)[C@H](C(=O)OC)CC2.
What is the InChIKey of methyl (3S)-8-acetyl-6-(3-methoxy-3-oxopropyl)-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate?
The InChIKey is KFOPYGWVLSMAET-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19NO6/c1-9(18)11-8-10(4-7-14(19)22-2)15(20)17-12(11)5-6-13(17)16(21)23-3/h8,13H,4-7H2,1-3H3/t13-/m0/s1.
What are the key properties of methyl (3S)-8-acetyl-6-(3-methoxy-3-oxopropyl)-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate?
methyl (3S)-8-acetyl-6-(3-methoxy-3-oxopropyl)-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate has a molecular weight of 321.33 g/mol, XLogP of 0.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-8-acetyl-6-(3-methoxy-3-oxopropyl)-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate is sourced from PubChem (CID 11001773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).