8-(methoxymethyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-2,5,5-triol

C9H17NO4 — CID 177181436

IUPAC8-(methoxymethyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-2,5,5-triol
SMILESCOCC12CCC(O)(O)N1CC(O)C2
InChIInChI=1S/C9H17NO4/c1-14-6-8-2-3-9(12,13)10(8)5-7(11)4-8/h7,11-13H,2-6H2,1H3
InChIKeyGLLKEMGVXVXAPU-UHFFFAOYSA-N
MW203.24 g/mol
LogP-1.13
Rot. Bonds2

About 8-(methoxymethyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-2,5,5-triol

8-(methoxymethyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-2,5,5-triol (PubChem CID 177181436) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is 8-(methoxymethyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-2,5,5-triol.

Molecular Properties

Compound Name8-(methoxymethyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-2,5,5-triol
PubChem CID177181436
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name8-(methoxymethyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-2,5,5-triol
SMILESCOCC12CCC(O)(O)N1CC(O)C2
InChIInChI=1S/C9H17NO4/c1-14-6-8-2-3-9(12,13)10(8)5-7(11)4-8/h7,11-13H,2-6H2,1H3
InChIKeyGLLKEMGVXVXAPU-UHFFFAOYSA-N
XLogP-1.13
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-1.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (1R,3S)-3-hydroxy-1-(methoxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 167369877
(2R)-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-ol
CID 177033202
(2S,8R)-2-fluoro-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 164878427
(2R,8R)-2-fluoro-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 164903949
2-(methoxymethyl)oxane-2,4-diol
CID 176878463
(5R,7R)-5-(methoxymethyl)-7-methyl-1-azabicyclo[3.2.0]heptane
CID 168881491
ethane;(2R,8R)-2-methoxy-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 164904163
ethane;(2R,8S)-2-fluoro-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 177010029
(3R,5S,7S)-3-fluoro-5-(methoxymethyl)-7-methyl-1-azabicyclo[3.2.0]heptane
CID 168881567
1-(methoxymethyl)cyclohexan-1-ol
CID 12552140
4-(aminomethyl)-4-(methoxymethyl)cyclohexan-1-ol
CID 126979077
ethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 168942817

Frequently Asked Questions

What is the IUPAC name of 8-(methoxymethyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-2,5,5-triol?
The IUPAC name of 8-(methoxymethyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-2,5,5-triol (CID 177181436) is 8-(methoxymethyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-2,5,5-triol.
What is the SMILES notation for 8-(methoxymethyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-2,5,5-triol?
The canonical SMILES for 8-(methoxymethyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-2,5,5-triol is COCC12CCC(O)(O)N1CC(O)C2.
What is the InChIKey of 8-(methoxymethyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-2,5,5-triol?
The InChIKey is GLLKEMGVXVXAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-14-6-8-2-3-9(12,13)10(8)5-7(11)4-8/h7,11-13H,2-6H2,1H3.
What are the key properties of 8-(methoxymethyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-2,5,5-triol?
8-(methoxymethyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-2,5,5-triol has a molecular weight of 203.24 g/mol, XLogP of -1.13, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methoxymethyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-2,5,5-triol is sourced from PubChem (CID 177181436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).