methyl (1S,3S)-7-hydroxy-1-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate

C11H17NO4 — CID 162684496

IUPACmethyl (1S,3S)-7-hydroxy-1-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C)C2CC(O)CC(=O)N21
InChIInChI=1S/C11H17NO4/c1-6-3-9(11(15)16-2)12-8(6)4-7(13)5-10(12)14/h6-9,13H,3-5H2,1-2H3/t6-,7?,8?,9-/m0/s1
InChIKeyHCSBXGSFVVJFDT-KRTGUUSXSA-N
MW227.26 g/mol
LogP-0.08
Rot. Bonds1

About methyl (1S,3S)-7-hydroxy-1-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate

methyl (1S,3S)-7-hydroxy-1-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate (PubChem CID 162684496) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is methyl (1S,3S)-7-hydroxy-1-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S)-7-hydroxy-1-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
PubChem CID162684496
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Namemethyl (1S,3S)-7-hydroxy-1-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C)C2CC(O)CC(=O)N21
InChIInChI=1S/C11H17NO4/c1-6-3-9(11(15)16-2)12-8(6)4-7(13)5-10(12)14/h6-9,13H,3-5H2,1-2H3/t6-,7?,8?,9-/m0/s1
InChIKeyHCSBXGSFVVJFDT-KRTGUUSXSA-N
XLogP-0.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1S,3S)-7-hydroxy-1-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S)-7-hydroxy-1-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate?
The IUPAC name of methyl (1S,3S)-7-hydroxy-1-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate (CID 162684496) is methyl (1S,3S)-7-hydroxy-1-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate.
What is the SMILES notation for methyl (1S,3S)-7-hydroxy-1-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate?
The canonical SMILES for methyl (1S,3S)-7-hydroxy-1-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate is COC(=O)[C@@H]1C[C@H](C)C2CC(O)CC(=O)N21.
What is the InChIKey of methyl (1S,3S)-7-hydroxy-1-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate?
The InChIKey is HCSBXGSFVVJFDT-KRTGUUSXSA-N. The full InChI is InChI=1S/C11H17NO4/c1-6-3-9(11(15)16-2)12-8(6)4-7(13)5-10(12)14/h6-9,13H,3-5H2,1-2H3/t6-,7?,8?,9-/m0/s1.
What are the key properties of methyl (1S,3S)-7-hydroxy-1-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate?
methyl (1S,3S)-7-hydroxy-1-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate has a molecular weight of 227.26 g/mol, XLogP of -0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S)-7-hydroxy-1-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate is sourced from PubChem (CID 162684496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).