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

C27H44N2O7 — CID 159752191

IUPACmethyl (1R,3S,6R,8aR)-1-hydroxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate;methyl (1R,3S,6R,8aR)-1-methyl-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C)[C@H]2CC[C@H](C(C)C)C(=O)N21.COC(=O)[C@@H]1C[C@@H](O)[C@H]2CC[C@H](C(C)C)C(=O)N21
InChIInChI=1S/C14H23NO3.C13H21NO4/c1-8(2)10-5-6-11-9(3)7-12(14(17)18-4)15(11)13(10)16;1-7(2)8-4-5-9-11(15)6-10(13(17)18-3)14(9)12(8)16/h8-12H,5-7H2,1-4H3;7-11,15H,4-6H2,1-3H3/t9-,10-,11-,12+;8-,9-,10+,11-/m11/s1
InChIKeyNDUDHLBFLRNAFO-FPHVIYAVSA-N
MW508.66 g/mol
LogP2.39
Rot. Bonds4

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

methyl (1R,3S,6R,8aR)-1-hydroxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate;methyl (1R,3S,6R,8aR)-1-methyl-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate (PubChem CID 159752191) has the molecular formula C27H44N2O7 and a molecular weight of 508.66 g/mol. Its IUPAC name is methyl (1R,3S,6R,8aR)-1-hydroxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate;methyl (1R,3S,6R,8aR)-1-methyl-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S,6R,8aR)-1-hydroxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate;methyl (1R,3S,6R,8aR)-1-methyl-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
PubChem CID159752191
Molecular FormulaC27H44N2O7
Molecular Weight508.66 g/mol
Exact Mass508.31
IUPAC Namemethyl (1R,3S,6R,8aR)-1-hydroxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate;methyl (1R,3S,6R,8aR)-1-methyl-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C)[C@H]2CC[C@H](C(C)C)C(=O)N21.COC(=O)[C@@H]1C[C@@H](O)[C@H]2CC[C@H](C(C)C)C(=O)N21
InChIInChI=1S/C14H23NO3.C13H21NO4/c1-8(2)10-5-6-11-9(3)7-12(14(17)18-4)15(11)13(10)16;1-7(2)8-4-5-9-11(15)6-10(13(17)18-3)14(9)12(8)16/h8-12H,5-7H2,1-4H3;7-11,15H,4-6H2,1-3H3/t9-,10-,11-,12+;8-,9-,10+,11-/m11/s1
InChIKeyNDUDHLBFLRNAFO-FPHVIYAVSA-N
XLogP2.39
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.66
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl (1R,3S,6R,8aR)-1-hydroxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 58289570
methyl (1R,3S,6R,8aR)-6-tert-butyl-1-hydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 58289520
(1R,3S,6R,8aR)-6-tert-butyl-1-hydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
CID 58289564
(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
5-[(2R,3R)-1-azido-2,3,4-trimethylhexyl]oxolan-2-one;(1R,2S,3R)-8-hydroxy-3-(hydroxymethyl)-1,2-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;vanadium
CID 158115764
methyl (1R,3S,6R,8aR)-6-tert-butyl-1-hydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate;methyl (1R,3S,6R,8aR)-6-tert-butyl-1-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 159967999
(1R,3S,6R,8aR)-1-methyl-6-(oxan-4-yl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid;methyl (1R,3S,6R,8aR)-1-methyl-6-(oxan-4-yl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 160008805
(1R,3S,6R,8aR)-1-hydroxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid;methyl (1R,3S,6R,8aR)-1-hydroxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 160363281
(1R,3S,6R,8aR)-6-tert-butyl-1-hydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid;methyl (1R,3S,6R,8aR)-6-tert-butyl-1-hydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 161180313
2-[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl]acetic acid;ethyl 2-[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl]acetate
CID 161791357
methyl (1S,3S)-7-hydroxy-1-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 162684496
ethyl 7-hydroxy-2-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 162684563

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,6R,8aR)-1-hydroxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate;methyl (1R,3S,6R,8aR)-1-methyl-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate?
The IUPAC name of methyl (1R,3S,6R,8aR)-1-hydroxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate;methyl (1R,3S,6R,8aR)-1-methyl-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate (CID 159752191) is methyl (1R,3S,6R,8aR)-1-hydroxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate;methyl (1R,3S,6R,8aR)-1-methyl-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate.
What is the SMILES notation for methyl (1R,3S,6R,8aR)-1-hydroxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate;methyl (1R,3S,6R,8aR)-1-methyl-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate?
The canonical SMILES for methyl (1R,3S,6R,8aR)-1-hydroxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate;methyl (1R,3S,6R,8aR)-1-methyl-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate is COC(=O)[C@@H]1C[C@@H](C)[C@H]2CC[C@H](C(C)C)C(=O)N21.COC(=O)[C@@H]1C[C@@H](O)[C@H]2CC[C@H](C(C)C)C(=O)N21.
What is the InChIKey of methyl (1R,3S,6R,8aR)-1-hydroxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate;methyl (1R,3S,6R,8aR)-1-methyl-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate?
The InChIKey is NDUDHLBFLRNAFO-FPHVIYAVSA-N. The full InChI is InChI=1S/C14H23NO3.C13H21NO4/c1-8(2)10-5-6-11-9(3)7-12(14(17)18-4)15(11)13(10)16;1-7(2)8-4-5-9-11(15)6-10(13(17)18-3)14(9)12(8)16/h8-12H,5-7H2,1-4H3;7-11,15H,4-6H2,1-3H3/t9-,10-,11-,12+;8-,9-,10+,11-/m11/s1.
What are the key properties of methyl (1R,3S,6R,8aR)-1-hydroxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate;methyl (1R,3S,6R,8aR)-1-methyl-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate?
methyl (1R,3S,6R,8aR)-1-hydroxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate;methyl (1R,3S,6R,8aR)-1-methyl-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate has a molecular weight of 508.66 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S,6R,8aR)-1-hydroxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate;methyl (1R,3S,6R,8aR)-1-methyl-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate is sourced from PubChem (CID 159752191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).