1-(3,4-dihydroxypyrrolidin-1-yl)propan-2-one

C7H13NO3 — CID 23388481

IUPAC1-(3,4-dihydroxypyrrolidin-1-yl)propan-2-one
SMILESCC(=O)CN1CC(O)C(O)C1
InChIInChI=1S/C7H13NO3/c1-5(9)2-8-3-6(10)7(11)4-8/h6-7,10-11H,2-4H2,1H3
InChIKeyBQXHEVUJEAXEDT-UHFFFAOYSA-N
MW159.18 g/mol
LogP-1.39
Rot. Bonds2

About 1-(3,4-dihydroxypyrrolidin-1-yl)propan-2-one

1-(3,4-dihydroxypyrrolidin-1-yl)propan-2-one (PubChem CID 23388481) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is 1-(3,4-dihydroxypyrrolidin-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(3,4-dihydroxypyrrolidin-1-yl)propan-2-one
PubChem CID23388481
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name1-(3,4-dihydroxypyrrolidin-1-yl)propan-2-one
SMILESCC(=O)CN1CC(O)C(O)C1
InChIInChI=1S/C7H13NO3/c1-5(9)2-8-3-6(10)7(11)4-8/h6-7,10-11H,2-4H2,1H3
InChIKeyBQXHEVUJEAXEDT-UHFFFAOYSA-N
XLogP-1.39
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 5-1.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-Pyrrolidinyl)propane-1,2-diol
CID 174452
1-Methylpyrrolidine-2,3-diol
CID 67237875
3-(3-Hydroxypyrrolidin-1-yl)propane-1,2-diol
CID 57486051
(3R,4S)-1-ethylpyrrolidine-3,4-diol hydrochloride
CID 165475445
(3R,4S)-1-methylpyrrolidine-3,4-diol hydrochloride
CID 165694161
(3R,4S)-1-Methylpyrrolidine-3,4-diol
CID 22866750
(3R,4S)-1-ethylpyrrolidine-3,4-diol
CID 67587524
(2S)-3-pyrrolidin-1-ylpropane-1,2-diol
CID 643468
1,1,1-Trifluoro-3-(3-hydroxypyrrolidin-1-yl)propan-2-one
CID 121200241
1,1,1-trifluoro-3-[(3R)-3-hydroxypyrrolidin-1-yl]propan-2-one
CID 129493447
1,1,1-trifluoro-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-one
CID 129493448
(2R)-3-pyrrolidin-1-ylpropane-1,2-diol
CID 854174

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxypyrrolidin-1-yl)propan-2-one?
The IUPAC name of 1-(3,4-dihydroxypyrrolidin-1-yl)propan-2-one (CID 23388481) is 1-(3,4-dihydroxypyrrolidin-1-yl)propan-2-one.
What is the SMILES notation for 1-(3,4-dihydroxypyrrolidin-1-yl)propan-2-one?
The canonical SMILES for 1-(3,4-dihydroxypyrrolidin-1-yl)propan-2-one is CC(=O)CN1CC(O)C(O)C1.
What is the InChIKey of 1-(3,4-dihydroxypyrrolidin-1-yl)propan-2-one?
The InChIKey is BQXHEVUJEAXEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-5(9)2-8-3-6(10)7(11)4-8/h6-7,10-11H,2-4H2,1H3.
What are the key properties of 1-(3,4-dihydroxypyrrolidin-1-yl)propan-2-one?
1-(3,4-dihydroxypyrrolidin-1-yl)propan-2-one has a molecular weight of 159.18 g/mol, XLogP of -1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxypyrrolidin-1-yl)propan-2-one is sourced from PubChem (CID 23388481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).