3-hydroxy-1-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-en-1-one

C8H13NO3 — CID 140606089

IUPAC3-hydroxy-1-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-en-1-one
SMILESCC(O)=CC(=O)N1CC[C@H](O)C1
InChIInChI=1S/C8H13NO3/c1-6(10)4-8(12)9-3-2-7(11)5-9/h4,7,10-11H,2-3,5H2,1H3/t7-/m0/s1
InChIKeyPGKCRJHTNAZFBD-ZETCQYMHSA-N
MW171.20 g/mol
LogP0.04
Rot. Bonds1

About 3-hydroxy-1-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-en-1-one

3-hydroxy-1-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-en-1-one (PubChem CID 140606089) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 3-hydroxy-1-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-1-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-en-1-one
PubChem CID140606089
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name3-hydroxy-1-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-en-1-one
SMILESCC(O)=CC(=O)N1CC[C@H](O)C1
InChIInChI=1S/C8H13NO3/c1-6(10)4-8(12)9-3-2-7(11)5-9/h4,7,10-11H,2-3,5H2,1H3/t7-/m0/s1
InChIKeyPGKCRJHTNAZFBD-ZETCQYMHSA-N
XLogP0.04
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-Hydroxypyrrolidin-1-yl)prop-2-en-1-one
CID 62916767
2-fluoro-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-2-en-1-one
CID 130668032
2-fluoro-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbut-2-en-1-one
CID 130992981
1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 10486943
1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbut-2-en-1-one
CID 66260861
1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79029900
1-(3-Hydroxypyrrolidin-1-yl)-2-methylprop-2-en-1-one
CID 91486972
1-(2-Hydroxybutyl)pyrrole-2,5-dione
CID 116243558
1-(3-Hydroxypyrrolidin-1-yl)-2-methylbut-2-en-1-one
CID 123917386
(E)-3-hydroxy-1-pyrrolidin-1-ylbut-2-en-1-one
CID 126664114
N-(2,3-dihydroxypropyl)-3-hydroxy-N-methylbut-2-enamide
CID 140606094
3-hydroxy-N-(3-hydroxypropyl)-N-methylbut-2-enamide
CID 140606123

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-en-1-one?
The IUPAC name of 3-hydroxy-1-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-en-1-one (CID 140606089) is 3-hydroxy-1-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-en-1-one.
What is the SMILES notation for 3-hydroxy-1-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-en-1-one?
The canonical SMILES for 3-hydroxy-1-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-en-1-one is CC(O)=CC(=O)N1CC[C@H](O)C1.
What is the InChIKey of 3-hydroxy-1-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-en-1-one?
The InChIKey is PGKCRJHTNAZFBD-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H13NO3/c1-6(10)4-8(12)9-3-2-7(11)5-9/h4,7,10-11H,2-3,5H2,1H3/t7-/m0/s1.
What are the key properties of 3-hydroxy-1-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-en-1-one?
3-hydroxy-1-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-en-1-one has a molecular weight of 171.20 g/mol, XLogP of 0.04, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 140606089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).