[(1R,7S,8R)-6-hydroxy-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methyl-3-oxobutanoate

C13H21NO5 — CID 91753677

IUPAC[(1R,7S,8R)-6-hydroxy-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methyl-3-oxobutanoate
SMILESCC(=O)C(C)C(=O)O[C@@H]1CCN2CC(O)[C@H](CO)[C@H]12
InChIInChI=1S/C13H21NO5/c1-7(8(2)16)13(18)19-11-3-4-14-5-10(17)9(6-15)12(11)14/h7,9-12,15,17H,3-6H2,1-2H3/t7?,9-,10?,11+,12+/m0/s1
InChIKeyUEASBNMLRVSIRE-FWQKEWFGSA-N
MW271.31 g/mol
LogP-0.82
Rot. Bonds4

About [(1R,7S,8R)-6-hydroxy-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methyl-3-oxobutanoate

[(1R,7S,8R)-6-hydroxy-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methyl-3-oxobutanoate (PubChem CID 91753677) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is [(1R,7S,8R)-6-hydroxy-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methyl-3-oxobutanoate.

Molecular Properties

Compound Name[(1R,7S,8R)-6-hydroxy-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methyl-3-oxobutanoate
PubChem CID91753677
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name[(1R,7S,8R)-6-hydroxy-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methyl-3-oxobutanoate
SMILESCC(=O)C(C)C(=O)O[C@@H]1CCN2CC(O)[C@H](CO)[C@H]12
InChIInChI=1S/C13H21NO5/c1-7(8(2)16)13(18)19-11-3-4-14-5-10(17)9(6-15)12(11)14/h7,9-12,15,17H,3-6H2,1-2H3/t7?,9-,10?,11+,12+/m0/s1
InChIKeyUEASBNMLRVSIRE-FWQKEWFGSA-N
XLogP-0.82
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,7S,8R)-6-hydroxy-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methyl-3-oxobutanoate?
The IUPAC name of [(1R,7S,8R)-6-hydroxy-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methyl-3-oxobutanoate (CID 91753677) is [(1R,7S,8R)-6-hydroxy-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methyl-3-oxobutanoate.
What is the SMILES notation for [(1R,7S,8R)-6-hydroxy-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methyl-3-oxobutanoate?
The canonical SMILES for [(1R,7S,8R)-6-hydroxy-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methyl-3-oxobutanoate is CC(=O)C(C)C(=O)O[C@@H]1CCN2CC(O)[C@H](CO)[C@H]12.
What is the InChIKey of [(1R,7S,8R)-6-hydroxy-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methyl-3-oxobutanoate?
The InChIKey is UEASBNMLRVSIRE-FWQKEWFGSA-N. The full InChI is InChI=1S/C13H21NO5/c1-7(8(2)16)13(18)19-11-3-4-14-5-10(17)9(6-15)12(11)14/h7,9-12,15,17H,3-6H2,1-2H3/t7?,9-,10?,11+,12+/m0/s1.
What are the key properties of [(1R,7S,8R)-6-hydroxy-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methyl-3-oxobutanoate?
[(1R,7S,8R)-6-hydroxy-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methyl-3-oxobutanoate has a molecular weight of 271.31 g/mol, XLogP of -0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,7S,8R)-6-hydroxy-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methyl-3-oxobutanoate is sourced from PubChem (CID 91753677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).