(3S,6S,8S,8aS)-6-acetamido-8-methoxy-6-methyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylic acid

C13H20N2O5 — CID 11254612

IUPAC(3S,6S,8S,8aS)-6-acetamido-8-methoxy-6-methyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylic acid
SMILESCO[C@H]1C[C@](C)(NC(C)=O)C(=O)N2[C@H](C(=O)O)CC[C@@H]12
InChIInChI=1S/C13H20N2O5/c1-7(16)14-13(2)6-10(20-3)8-4-5-9(11(17)18)15(8)12(13)19/h8-10H,4-6H2,1-3H3,(H,14,16)(H,17,18)/t8-,9-,10-,13-/m0/s1
InChIKeyOOBVKDIPPVZKJA-YVNDNENWSA-N
MW284.31 g/mol
LogP-0.26
Rot. Bonds3

About (3S,6S,8S,8aS)-6-acetamido-8-methoxy-6-methyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylic acid

(3S,6S,8S,8aS)-6-acetamido-8-methoxy-6-methyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylic acid (PubChem CID 11254612) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is (3S,6S,8S,8aS)-6-acetamido-8-methoxy-6-methyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,6S,8S,8aS)-6-acetamido-8-methoxy-6-methyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylic acid
PubChem CID11254612
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name(3S,6S,8S,8aS)-6-acetamido-8-methoxy-6-methyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylic acid
SMILESCO[C@H]1C[C@](C)(NC(C)=O)C(=O)N2[C@H](C(=O)O)CC[C@@H]12
InChIInChI=1S/C13H20N2O5/c1-7(16)14-13(2)6-10(20-3)8-4-5-9(11(17)18)15(8)12(13)19/h8-10H,4-6H2,1-3H3,(H,14,16)(H,17,18)/t8-,9-,10-,13-/m0/s1
InChIKeyOOBVKDIPPVZKJA-YVNDNENWSA-N
XLogP-0.26
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,8S,8aS)-6-acetamido-8-methoxy-6-methyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylic acid?
The IUPAC name of (3S,6S,8S,8aS)-6-acetamido-8-methoxy-6-methyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylic acid (CID 11254612) is (3S,6S,8S,8aS)-6-acetamido-8-methoxy-6-methyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylic acid.
What is the SMILES notation for (3S,6S,8S,8aS)-6-acetamido-8-methoxy-6-methyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylic acid?
The canonical SMILES for (3S,6S,8S,8aS)-6-acetamido-8-methoxy-6-methyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylic acid is CO[C@H]1C[C@](C)(NC(C)=O)C(=O)N2[C@H](C(=O)O)CC[C@@H]12.
What is the InChIKey of (3S,6S,8S,8aS)-6-acetamido-8-methoxy-6-methyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylic acid?
The InChIKey is OOBVKDIPPVZKJA-YVNDNENWSA-N. The full InChI is InChI=1S/C13H20N2O5/c1-7(16)14-13(2)6-10(20-3)8-4-5-9(11(17)18)15(8)12(13)19/h8-10H,4-6H2,1-3H3,(H,14,16)(H,17,18)/t8-,9-,10-,13-/m0/s1.
What are the key properties of (3S,6S,8S,8aS)-6-acetamido-8-methoxy-6-methyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylic acid?
(3S,6S,8S,8aS)-6-acetamido-8-methoxy-6-methyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylic acid has a molecular weight of 284.31 g/mol, XLogP of -0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,8S,8aS)-6-acetamido-8-methoxy-6-methyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylic acid is sourced from PubChem (CID 11254612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).