(1R,3S,6R,8aR)-1-methyl-6-(oxan-4-yl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid

C15H23NO4 — CID 58289586

IUPAC(1R,3S,6R,8aR)-1-methyl-6-(oxan-4-yl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
SMILESC[C@@H]1C[C@@H](C(=O)O)N2C(=O)[C@@H](C3CCOCC3)CC[C@H]12
InChIInChI=1S/C15H23NO4/c1-9-8-13(15(18)19)16-12(9)3-2-11(14(16)17)10-4-6-20-7-5-10/h9-13H,2-8H2,1H3,(H,18,19)/t9-,11-,12-,13+/m1/s1
InChIKeyNIFMDOFBZJOWRZ-JHEVNIALSA-N
MW281.35 g/mol
LogP1.51
Rot. Bonds2

About (1R,3S,6R,8aR)-1-methyl-6-(oxan-4-yl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid

(1R,3S,6R,8aR)-1-methyl-6-(oxan-4-yl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid (PubChem CID 58289586) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is (1R,3S,6R,8aR)-1-methyl-6-(oxan-4-yl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,6R,8aR)-1-methyl-6-(oxan-4-yl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
PubChem CID58289586
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name(1R,3S,6R,8aR)-1-methyl-6-(oxan-4-yl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
SMILESC[C@@H]1C[C@@H](C(=O)O)N2C(=O)[C@@H](C3CCOCC3)CC[C@H]12
InChIInChI=1S/C15H23NO4/c1-9-8-13(15(18)19)16-12(9)3-2-11(14(16)17)10-4-6-20-7-5-10/h9-13H,2-8H2,1H3,(H,18,19)/t9-,11-,12-,13+/m1/s1
InChIKeyNIFMDOFBZJOWRZ-JHEVNIALSA-N
XLogP1.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,3S,6R,8aR)-1-methyl-6-(oxan-4-yl)-5-oxo-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-methyl-6-(oxan-4-yl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid?
The IUPAC name of (1R,3S,6R,8aR)-1-methyl-6-(oxan-4-yl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid (CID 58289586) is (1R,3S,6R,8aR)-1-methyl-6-(oxan-4-yl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid.
What is the SMILES notation for (1R,3S,6R,8aR)-1-methyl-6-(oxan-4-yl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid?
The canonical SMILES for (1R,3S,6R,8aR)-1-methyl-6-(oxan-4-yl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid is C[C@@H]1C[C@@H](C(=O)O)N2C(=O)[C@@H](C3CCOCC3)CC[C@H]12.
What is the InChIKey of (1R,3S,6R,8aR)-1-methyl-6-(oxan-4-yl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid?
The InChIKey is NIFMDOFBZJOWRZ-JHEVNIALSA-N. The full InChI is InChI=1S/C15H23NO4/c1-9-8-13(15(18)19)16-12(9)3-2-11(14(16)17)10-4-6-20-7-5-10/h9-13H,2-8H2,1H3,(H,18,19)/t9-,11-,12-,13+/m1/s1.
What are the key properties of (1R,3S,6R,8aR)-1-methyl-6-(oxan-4-yl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid?
(1R,3S,6R,8aR)-1-methyl-6-(oxan-4-yl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid has a molecular weight of 281.35 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6R,8aR)-1-methyl-6-(oxan-4-yl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid is sourced from PubChem (CID 58289586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).