(1R,3S,6R,8aR)-1-hydroxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid

C12H19NO4 — CID 58289646

IUPAC(1R,3S,6R,8aR)-1-hydroxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
SMILESCC(C)[C@H]1CC[C@@H]2[C@H](O)C[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C12H19NO4/c1-6(2)7-3-4-8-10(14)5-9(12(16)17)13(8)11(7)15/h6-10,14H,3-5H2,1-2H3,(H,16,17)/t7-,8-,9+,10-/m1/s1
InChIKeyQQBAZITVJFDOET-DOLQZWNJSA-N
MW241.29 g/mol
LogP0.47
Rot. Bonds2

About (1R,3S,6R,8aR)-1-hydroxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid

(1R,3S,6R,8aR)-1-hydroxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid (PubChem CID 58289646) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (1R,3S,6R,8aR)-1-hydroxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,6R,8aR)-1-hydroxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
PubChem CID58289646
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(1R,3S,6R,8aR)-1-hydroxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
SMILESCC(C)[C@H]1CC[C@@H]2[C@H](O)C[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C12H19NO4/c1-6(2)7-3-4-8-10(14)5-9(12(16)17)13(8)11(7)15/h6-10,14H,3-5H2,1-2H3,(H,16,17)/t7-,8-,9+,10-/m1/s1
InChIKeyQQBAZITVJFDOET-DOLQZWNJSA-N
XLogP0.47
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,3S,6R,8aR)-1-hydroxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,6R,8aR)-1-hydroxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid?
The IUPAC name of (1R,3S,6R,8aR)-1-hydroxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid (CID 58289646) is (1R,3S,6R,8aR)-1-hydroxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid.
What is the SMILES notation for (1R,3S,6R,8aR)-1-hydroxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid?
The canonical SMILES for (1R,3S,6R,8aR)-1-hydroxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid is CC(C)[C@H]1CC[C@@H]2[C@H](O)C[C@@H](C(=O)O)N2C1=O.
What is the InChIKey of (1R,3S,6R,8aR)-1-hydroxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid?
The InChIKey is QQBAZITVJFDOET-DOLQZWNJSA-N. The full InChI is InChI=1S/C12H19NO4/c1-6(2)7-3-4-8-10(14)5-9(12(16)17)13(8)11(7)15/h6-10,14H,3-5H2,1-2H3,(H,16,17)/t7-,8-,9+,10-/m1/s1.
What are the key properties of (1R,3S,6R,8aR)-1-hydroxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid?
(1R,3S,6R,8aR)-1-hydroxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6R,8aR)-1-hydroxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid is sourced from PubChem (CID 58289646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).