2-(1,2-dihydroxy-1-pyrrolidin-2-ylpropan-2-yl)oxyoxane-3,4,5-triol

C12H23NO7 — CID 67373011

IUPAC2-(1,2-dihydroxy-1-pyrrolidin-2-ylpropan-2-yl)oxyoxane-3,4,5-triol
SMILESCC(O)(OC1OCC(O)C(O)C1O)C(O)C1CCCN1
InChIInChI=1S/C12H23NO7/c1-12(18,10(17)6-3-2-4-13-6)20-11-9(16)8(15)7(14)5-19-11/h6-11,13-18H,2-5H2,1H3
InChIKeyHBZNJNBQLVUGGN-UHFFFAOYSA-N
MW293.32 g/mol
LogP-2.74
Rot. Bonds4

About 2-(1,2-dihydroxy-1-pyrrolidin-2-ylpropan-2-yl)oxyoxane-3,4,5-triol

2-(1,2-dihydroxy-1-pyrrolidin-2-ylpropan-2-yl)oxyoxane-3,4,5-triol (PubChem CID 67373011) has the molecular formula C12H23NO7 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-(1,2-dihydroxy-1-pyrrolidin-2-ylpropan-2-yl)oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name2-(1,2-dihydroxy-1-pyrrolidin-2-ylpropan-2-yl)oxyoxane-3,4,5-triol
PubChem CID67373011
Molecular FormulaC12H23NO7
Molecular Weight293.32 g/mol
Exact Mass293.15
IUPAC Name2-(1,2-dihydroxy-1-pyrrolidin-2-ylpropan-2-yl)oxyoxane-3,4,5-triol
SMILESCC(O)(OC1OCC(O)C(O)C1O)C(O)C1CCCN1
InChIInChI=1S/C12H23NO7/c1-12(18,10(17)6-3-2-4-13-6)20-11-9(16)8(15)7(14)5-19-11/h6-11,13-18H,2-5H2,1H3
InChIKeyHBZNJNBQLVUGGN-UHFFFAOYSA-N
XLogP-2.74
TPSA131.64 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.32
LogP ≤ 5-2.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1R)-2,2-dimethyl-1-[(2R)-pyrrolidin-2-yl]propan-1-ol
CID 92979517
2,2-dimethyl-1-[(2S)-pyrrolidin-2-yl]propan-1-ol
CID 164661994
(2S,3R,4R,5S)-2-[2-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yloxy]oxane-3,4,5-triol
CID 90766018
(3R,4S,5R)-2-trimethylsilyloxyoxane-3,4,5-triol
CID 45093703
(2S,4R,5R)-2-methoxyoxane-3,4,5-triol
CID 24802344
(2R,3S,4S,5R)-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
CID 156619040
1-pyrrolidin-2-ylpropan-1-ol;hydrochloride
CID 172641162
2-[(2S)-pyrrolidin-2-yl]ethane-1,1,2-triol
CID 138712862
(S)-(4-tert-butylphenyl)-[(2R)-pyrrolidin-2-yl]methanol;hydrochloride
CID 135313112
cyclopentyl(pyrrolidin-2-yl)methanol;2-pyrrolidin-2-ylpropan-2-ol
CID 142507489
(S)-(3,5-dimethoxyphenyl)-[(2R)-pyrrolidin-2-yl]methanol
CID 135313109
(R)-cyclopentyl-[(2S)-pyrrolidin-2-yl]methanol
CID 138485478

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydroxy-1-pyrrolidin-2-ylpropan-2-yl)oxyoxane-3,4,5-triol?
The IUPAC name of 2-(1,2-dihydroxy-1-pyrrolidin-2-ylpropan-2-yl)oxyoxane-3,4,5-triol (CID 67373011) is 2-(1,2-dihydroxy-1-pyrrolidin-2-ylpropan-2-yl)oxyoxane-3,4,5-triol.
What is the SMILES notation for 2-(1,2-dihydroxy-1-pyrrolidin-2-ylpropan-2-yl)oxyoxane-3,4,5-triol?
The canonical SMILES for 2-(1,2-dihydroxy-1-pyrrolidin-2-ylpropan-2-yl)oxyoxane-3,4,5-triol is CC(O)(OC1OCC(O)C(O)C1O)C(O)C1CCCN1.
What is the InChIKey of 2-(1,2-dihydroxy-1-pyrrolidin-2-ylpropan-2-yl)oxyoxane-3,4,5-triol?
The InChIKey is HBZNJNBQLVUGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO7/c1-12(18,10(17)6-3-2-4-13-6)20-11-9(16)8(15)7(14)5-19-11/h6-11,13-18H,2-5H2,1H3.
What are the key properties of 2-(1,2-dihydroxy-1-pyrrolidin-2-ylpropan-2-yl)oxyoxane-3,4,5-triol?
2-(1,2-dihydroxy-1-pyrrolidin-2-ylpropan-2-yl)oxyoxane-3,4,5-triol has a molecular weight of 293.32 g/mol, XLogP of -2.74, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydroxy-1-pyrrolidin-2-ylpropan-2-yl)oxyoxane-3,4,5-triol is sourced from PubChem (CID 67373011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).