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

C29H48N2O7 — CID 159967999

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1C[C@@H](C)[C@H]2CC[C@H](C(C)(C)C)C(=O)N21.COC(=O)[C@@H]1C[C@@H](O)[C@H]2CC[C@H](C(C)(C)C)C(=O)N21
InChIInChI=1S/C15H25NO3.C14H23NO4/c1-9-8-12(14(18)19-5)16-11(9)7-6-10(13(16)17)15(2,3)4;1-14(2,3)8-5-6-9-11(16)7-10(13(18)19-4)15(9)12(8)17/h9-12H,6-8H2,1-5H3;8-11,16H,5-7H2,1-4H3/t9-,10+,11-,12+;8-,9+,10-,11+/m10/s1
InChIKeyOEEJSUWTJNUVIJ-UZLMTCDESA-N
MW536.71 g/mol
LogP3.17
Rot. Bonds2

About 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

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 (PubChem CID 159967999) has the molecular formula C29H48N2O7 and a molecular weight of 536.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID159967999
Molecular FormulaC29H48N2O7
Molecular Weight536.71 g/mol
Exact Mass536.35
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1C[C@@H](C)[C@H]2CC[C@H](C(C)(C)C)C(=O)N21.COC(=O)[C@@H]1C[C@@H](O)[C@H]2CC[C@H](C(C)(C)C)C(=O)N21
InChIInChI=1S/C15H25NO3.C14H23NO4/c1-9-8-12(14(18)19-5)16-11(9)7-6-10(13(16)17)15(2,3)4;1-14(2,3)8-5-6-9-11(16)7-10(13(18)19-4)15(9)12(8)17/h9-12H,6-8H2,1-5H3;8-11,16H,5-7H2,1-4H3/t9-,10+,11-,12+;8-,9+,10-,11+/m10/s1
InChIKeyOEEJSUWTJNUVIJ-UZLMTCDESA-N
XLogP3.17
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.71
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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
(2S,4S)-1-[4-[(2S,3R,4S)-2-carboxy-1-(2,2-dimethylpropanoyl)-4-methoxypyrrolidin-3-yl]-2,2-dimethylbutanoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid
CID 130192452
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)-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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1C[C@@H](C)[C@H]2CC[C@H](C(C)(C)C)C(=O)N21.COC(=O)[C@@H]1C[C@@H](O)[C@H]2CC[C@H](C(C)(C)C)C(=O)N21.
What is the InChIKey of 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?
The InChIKey is OEEJSUWTJNUVIJ-UZLMTCDESA-N. The full InChI is InChI=1S/C15H25NO3.C14H23NO4/c1-9-8-12(14(18)19-5)16-11(9)7-6-10(13(16)17)15(2,3)4;1-14(2,3)8-5-6-9-11(16)7-10(13(18)19-4)15(9)12(8)17/h9-12H,6-8H2,1-5H3;8-11,16H,5-7H2,1-4H3/t9-,10+,11-,12+;8-,9+,10-,11+/m10/s1.
What are the key properties of 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?
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 has a molecular weight of 536.71 g/mol, XLogP of 3.17, 2 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)-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 is sourced from PubChem (CID 159967999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).