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

C14H23NO4 — CID 58289520

IUPACmethyl (1R,3S,6R,8aR)-6-tert-butyl-1-hydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)[C@H]2CC[C@H](C(C)(C)C)C(=O)N21
InChIInChI=1S/C14H23NO4/c1-14(2,3)8-5-6-9-11(16)7-10(13(18)19-4)15(9)12(8)17/h8-11,16H,5-7H2,1-4H3/t8-,9+,10-,11+/m0/s1
InChIKeyUNORRPINLNHRNB-ZRUFSTJUSA-N
MW269.34 g/mol
LogP0.95
Rot. Bonds1

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-hydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate (PubChem CID 58289520) has the molecular formula C14H23NO4 and a molecular weight of 269.34 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.

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
PubChem CID58289520
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Namemethyl (1R,3S,6R,8aR)-6-tert-butyl-1-hydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)[C@H]2CC[C@H](C(C)(C)C)C(=O)N21
InChIInChI=1S/C14H23NO4/c1-14(2,3)8-5-6-9-11(16)7-10(13(18)19-4)15(9)12(8)17/h8-11,16H,5-7H2,1-4H3/t8-,9+,10-,11+/m0/s1
InChIKeyUNORRPINLNHRNB-ZRUFSTJUSA-N
XLogP0.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1R,3S,6R,8aR)-6-tert-butyl-1-hydroxy-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

Related Compounds

CID 58289570
CID 58289570
CID 13711178
CID 13711178
CID 20195987
CID 20195987
CID 58289497
CID 58289497
CID 58289549
CID 58289549
CID 58289564
CID 58289564
CID 58289586
CID 58289586
CID 58289646
CID 58289646
CID 59961744
CID 59961744
CID 59961753
CID 59961753
CID 67435425
CID 67435425
CID 86727704
CID 86727704

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?
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 (CID 58289520) is methyl (1R,3S,6R,8aR)-6-tert-butyl-1-hydroxy-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?
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 is 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?
The InChIKey is UNORRPINLNHRNB-ZRUFSTJUSA-N. The full InChI is InChI=1S/C14H23NO4/c1-14(2,3)8-5-6-9-11(16)7-10(13(18)19-4)15(9)12(8)17/h8-11,16H,5-7H2,1-4H3/t8-,9+,10-,11+/m0/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-hydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 58289520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).