methyl (1S,7S,8R,8aR)-7-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate

C14H25NO4 — CID 10890981

IUPACmethyl (1S,7S,8R,8aR)-7-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@@H](OC(C)(C)C)CCN2CC[C@@H]1O
InChIInChI=1S/C14H25NO4/c1-14(2,3)19-10-6-8-15-7-5-9(16)11(12(10)15)13(17)18-4/h9-12,16H,5-8H2,1-4H3/t9-,10-,11-,12-/m0/s1
InChIKeyOJUTZFGERRPPMI-BJDJZHNGSA-N
MW271.36 g/mol
LogP0.80
Rot. Bonds2

About methyl (1S,7S,8R,8aR)-7-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate

methyl (1S,7S,8R,8aR)-7-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate (PubChem CID 10890981) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is methyl (1S,7S,8R,8aR)-7-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate.

Molecular Properties

Compound Namemethyl (1S,7S,8R,8aR)-7-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate
PubChem CID10890981
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Namemethyl (1S,7S,8R,8aR)-7-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@@H](OC(C)(C)C)CCN2CC[C@@H]1O
InChIInChI=1S/C14H25NO4/c1-14(2,3)19-10-6-8-15-7-5-9(16)11(12(10)15)13(17)18-4/h9-12,16H,5-8H2,1-4H3/t9-,10-,11-,12-/m0/s1
InChIKeyOJUTZFGERRPPMI-BJDJZHNGSA-N
XLogP0.80
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1S,7S,8R,8aR)-7-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate with MolForge

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Related Compounds

rac-(4aR,7aR)-1-((tert-butoxy)carbonyl)-octahydrofuro(3,4-b)pyridine-4a-carboxylic acid
CID 139026546
tert-butyl (8S,8aS)-8-hydroxy-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxylate
CID 10911685
(4R,7R,8S,11R)-8-hydroxy-5-oxa-1-azatricyclo[5.3.1.04,11]undecan-6-one
CID 11412762
(4S,7S,8R,11S)-8-hydroxy-5-oxa-1-azatricyclo[5.3.1.04,11]undecan-6-one
CID 11074053
Methyl 7-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate
CID 85320895
ethyl (1S,2R,5S,8R,8aR)-1,2,8-trihydroxy-5-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylate
CID 59125268
ethyl (1S,2R,5S,6S,8R,8aR)-1,2,8-trihydroxy-5-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylate
CID 59904000
methyl (2S,8aS)-5,7-dihydroxy-2-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylate
CID 69718775
ethyl (1R,2R,5S,6S,8S,8aR)-1,2,8-trihydroxy-5-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylate
CID 91148866
ethyl (2S,8aR)-1,2,8-trihydroxy-5-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylate
CID 91356213
methyl (7R,8R,8aR)-7-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate
CID 10932451
methyl (1S,2S,7R,8R,8aS)-7-hydroxy-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate
CID 11348479

Frequently Asked Questions

What is the IUPAC name of methyl (1S,7S,8R,8aR)-7-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate?
The IUPAC name of methyl (1S,7S,8R,8aR)-7-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate (CID 10890981) is methyl (1S,7S,8R,8aR)-7-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate.
What is the SMILES notation for methyl (1S,7S,8R,8aR)-7-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate?
The canonical SMILES for methyl (1S,7S,8R,8aR)-7-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate is COC(=O)[C@@H]1[C@@H]2[C@@H](OC(C)(C)C)CCN2CC[C@@H]1O.
What is the InChIKey of methyl (1S,7S,8R,8aR)-7-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate?
The InChIKey is OJUTZFGERRPPMI-BJDJZHNGSA-N. The full InChI is InChI=1S/C14H25NO4/c1-14(2,3)19-10-6-8-15-7-5-9(16)11(12(10)15)13(17)18-4/h9-12,16H,5-8H2,1-4H3/t9-,10-,11-,12-/m0/s1.
What are the key properties of methyl (1S,7S,8R,8aR)-7-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate?
methyl (1S,7S,8R,8aR)-7-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,7S,8R,8aR)-7-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate is sourced from PubChem (CID 10890981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).