methyl 3-[(3R,3'S,8'R,8'aR)-3'-(hydroxymethyl)-2,5'-dioxospiro[1H-indole-3,1'-2,3,6,7,8,8a-hexahydroindolizine]-8'-yl]propanoate

C20H24N2O5 — CID 177399284

IUPACmethyl 3-[(3R,3'S,8'R,8'aR)-3'-(hydroxymethyl)-2,5'-dioxospiro[1H-indole-3,1'-2,3,6,7,8,8a-hexahydroindolizine]-8'-yl]propanoate
SMILESCOC(=O)CC[C@H]1CCC(=O)N2[C@H](CO)C[C@]3(C(=O)Nc4ccccc43)[C@@H]12
InChIInChI=1S/C20H24N2O5/c1-27-17(25)9-7-12-6-8-16(24)22-13(11-23)10-20(18(12)22)14-4-2-3-5-15(14)21-19(20)26/h2-5,12-13,18,23H,6-11H2,1H3,(H,21,26)/t12-,13+,18-,20-/m1/s1
InChIKeyKEYJPPWNEYJEPR-NGVQZCTJSA-N
MW372.42 g/mol
LogP1.20
Rot. Bonds4

About methyl 3-[(3R,3'S,8'R,8'aR)-3'-(hydroxymethyl)-2,5'-dioxospiro[1H-indole-3,1'-2,3,6,7,8,8a-hexahydroindolizine]-8'-yl]propanoate

methyl 3-[(3R,3'S,8'R,8'aR)-3'-(hydroxymethyl)-2,5'-dioxospiro[1H-indole-3,1'-2,3,6,7,8,8a-hexahydroindolizine]-8'-yl]propanoate (PubChem CID 177399284) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is methyl 3-[(3R,3'S,8'R,8'aR)-3'-(hydroxymethyl)-2,5'-dioxospiro[1H-indole-3,1'-2,3,6,7,8,8a-hexahydroindolizine]-8'-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3R,3'S,8'R,8'aR)-3'-(hydroxymethyl)-2,5'-dioxospiro[1H-indole-3,1'-2,3,6,7,8,8a-hexahydroindolizine]-8'-yl]propanoate
PubChem CID177399284
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Namemethyl 3-[(3R,3'S,8'R,8'aR)-3'-(hydroxymethyl)-2,5'-dioxospiro[1H-indole-3,1'-2,3,6,7,8,8a-hexahydroindolizine]-8'-yl]propanoate
SMILESCOC(=O)CC[C@H]1CCC(=O)N2[C@H](CO)C[C@]3(C(=O)Nc4ccccc43)[C@@H]12
InChIInChI=1S/C20H24N2O5/c1-27-17(25)9-7-12-6-8-16(24)22-13(11-23)10-20(18(12)22)14-4-2-3-5-15(14)21-19(20)26/h2-5,12-13,18,23H,6-11H2,1H3,(H,21,26)/t12-,13+,18-,20-/m1/s1
InChIKeyKEYJPPWNEYJEPR-NGVQZCTJSA-N
XLogP1.20
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(3R,3'S,8'R,8'aR)-3'-(hydroxymethyl)-2,5'-dioxospiro[1H-indole-3,1'-2,3,6,7,8,8a-hexahydroindolizine]-8'-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3R,3'S,8'R,8'aR)-3'-(hydroxymethyl)-2,5'-dioxospiro[1H-indole-3,1'-2,3,6,7,8,8a-hexahydroindolizine]-8'-yl]propanoate?
The IUPAC name of methyl 3-[(3R,3'S,8'R,8'aR)-3'-(hydroxymethyl)-2,5'-dioxospiro[1H-indole-3,1'-2,3,6,7,8,8a-hexahydroindolizine]-8'-yl]propanoate (CID 177399284) is methyl 3-[(3R,3'S,8'R,8'aR)-3'-(hydroxymethyl)-2,5'-dioxospiro[1H-indole-3,1'-2,3,6,7,8,8a-hexahydroindolizine]-8'-yl]propanoate.
What is the SMILES notation for methyl 3-[(3R,3'S,8'R,8'aR)-3'-(hydroxymethyl)-2,5'-dioxospiro[1H-indole-3,1'-2,3,6,7,8,8a-hexahydroindolizine]-8'-yl]propanoate?
The canonical SMILES for methyl 3-[(3R,3'S,8'R,8'aR)-3'-(hydroxymethyl)-2,5'-dioxospiro[1H-indole-3,1'-2,3,6,7,8,8a-hexahydroindolizine]-8'-yl]propanoate is COC(=O)CC[C@H]1CCC(=O)N2[C@H](CO)C[C@]3(C(=O)Nc4ccccc43)[C@@H]12.
What is the InChIKey of methyl 3-[(3R,3'S,8'R,8'aR)-3'-(hydroxymethyl)-2,5'-dioxospiro[1H-indole-3,1'-2,3,6,7,8,8a-hexahydroindolizine]-8'-yl]propanoate?
The InChIKey is KEYJPPWNEYJEPR-NGVQZCTJSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-27-17(25)9-7-12-6-8-16(24)22-13(11-23)10-20(18(12)22)14-4-2-3-5-15(14)21-19(20)26/h2-5,12-13,18,23H,6-11H2,1H3,(H,21,26)/t12-,13+,18-,20-/m1/s1.
What are the key properties of methyl 3-[(3R,3'S,8'R,8'aR)-3'-(hydroxymethyl)-2,5'-dioxospiro[1H-indole-3,1'-2,3,6,7,8,8a-hexahydroindolizine]-8'-yl]propanoate?
methyl 3-[(3R,3'S,8'R,8'aR)-3'-(hydroxymethyl)-2,5'-dioxospiro[1H-indole-3,1'-2,3,6,7,8,8a-hexahydroindolizine]-8'-yl]propanoate has a molecular weight of 372.42 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3R,3'S,8'R,8'aR)-3'-(hydroxymethyl)-2,5'-dioxospiro[1H-indole-3,1'-2,3,6,7,8,8a-hexahydroindolizine]-8'-yl]propanoate is sourced from PubChem (CID 177399284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).