methyl (5S,9aR)-7-oxo-3,4,5,8,9,9a-hexahydroimidazo[4,5-g]indolizine-5-carboxylate

C11H13N3O3 — CID 10776108

IUPACmethyl (5S,9aR)-7-oxo-3,4,5,8,9,9a-hexahydroimidazo[4,5-g]indolizine-5-carboxylate
SMILESCOC(=O)[C@@H]1Cc2[nH]cnc2[C@H]2CCC(=O)N21
InChIInChI=1S/C11H13N3O3/c1-17-11(16)8-4-6-10(13-5-12-6)7-2-3-9(15)14(7)8/h5,7-8H,2-4H2,1H3,(H,12,13)/t7-,8+/m1/s1
InChIKeyBGHOCVMLXMAGHQ-SFYZADRCSA-N
MW235.24 g/mol
LogP0.17
Rot. Bonds1

About methyl (5S,9aR)-7-oxo-3,4,5,8,9,9a-hexahydroimidazo[4,5-g]indolizine-5-carboxylate

methyl (5S,9aR)-7-oxo-3,4,5,8,9,9a-hexahydroimidazo[4,5-g]indolizine-5-carboxylate (PubChem CID 10776108) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl (5S,9aR)-7-oxo-3,4,5,8,9,9a-hexahydroimidazo[4,5-g]indolizine-5-carboxylate.

Molecular Properties

Compound Namemethyl (5S,9aR)-7-oxo-3,4,5,8,9,9a-hexahydroimidazo[4,5-g]indolizine-5-carboxylate
PubChem CID10776108
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Namemethyl (5S,9aR)-7-oxo-3,4,5,8,9,9a-hexahydroimidazo[4,5-g]indolizine-5-carboxylate
SMILESCOC(=O)[C@@H]1Cc2[nH]cnc2[C@H]2CCC(=O)N21
InChIInChI=1S/C11H13N3O3/c1-17-11(16)8-4-6-10(13-5-12-6)7-2-3-9(15)14(7)8/h5,7-8H,2-4H2,1H3,(H,12,13)/t7-,8+/m1/s1
InChIKeyBGHOCVMLXMAGHQ-SFYZADRCSA-N
XLogP0.17
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (5S,9aR)-7-oxo-3,4,5,8,9,9a-hexahydroimidazo[4,5-g]indolizine-5-carboxylate?
The IUPAC name of methyl (5S,9aR)-7-oxo-3,4,5,8,9,9a-hexahydroimidazo[4,5-g]indolizine-5-carboxylate (CID 10776108) is methyl (5S,9aR)-7-oxo-3,4,5,8,9,9a-hexahydroimidazo[4,5-g]indolizine-5-carboxylate.
What is the SMILES notation for methyl (5S,9aR)-7-oxo-3,4,5,8,9,9a-hexahydroimidazo[4,5-g]indolizine-5-carboxylate?
The canonical SMILES for methyl (5S,9aR)-7-oxo-3,4,5,8,9,9a-hexahydroimidazo[4,5-g]indolizine-5-carboxylate is COC(=O)[C@@H]1Cc2[nH]cnc2[C@H]2CCC(=O)N21.
What is the InChIKey of methyl (5S,9aR)-7-oxo-3,4,5,8,9,9a-hexahydroimidazo[4,5-g]indolizine-5-carboxylate?
The InChIKey is BGHOCVMLXMAGHQ-SFYZADRCSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-17-11(16)8-4-6-10(13-5-12-6)7-2-3-9(15)14(7)8/h5,7-8H,2-4H2,1H3,(H,12,13)/t7-,8+/m1/s1.
What are the key properties of methyl (5S,9aR)-7-oxo-3,4,5,8,9,9a-hexahydroimidazo[4,5-g]indolizine-5-carboxylate?
methyl (5S,9aR)-7-oxo-3,4,5,8,9,9a-hexahydroimidazo[4,5-g]indolizine-5-carboxylate has a molecular weight of 235.24 g/mol, XLogP of 0.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,9aR)-7-oxo-3,4,5,8,9,9a-hexahydroimidazo[4,5-g]indolizine-5-carboxylate is sourced from PubChem (CID 10776108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).