(2S)-1-(3,3-dihydroxypropyl)-2-hydroxy-2H-pyrrol-5-one

C7H11NO4 — CID 129196502

IUPAC(2S)-1-(3,3-dihydroxypropyl)-2-hydroxy-2H-pyrrol-5-one
SMILESO=C1C=C[C@H](O)N1CCC(O)O
InChIInChI=1S/C7H11NO4/c9-5-1-2-6(10)8(5)4-3-7(11)12/h1-2,5,7,9,11-12H,3-4H2/t5-/m0/s1
InChIKeySLIXKVSNMFDHKA-YFKPBYRVSA-N
MW173.17 g/mol
LogP-1.60
Rot. Bonds3

About (2S)-1-(3,3-dihydroxypropyl)-2-hydroxy-2H-pyrrol-5-one

(2S)-1-(3,3-dihydroxypropyl)-2-hydroxy-2H-pyrrol-5-one (PubChem CID 129196502) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is (2S)-1-(3,3-dihydroxypropyl)-2-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-1-(3,3-dihydroxypropyl)-2-hydroxy-2H-pyrrol-5-one
PubChem CID129196502
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name(2S)-1-(3,3-dihydroxypropyl)-2-hydroxy-2H-pyrrol-5-one
SMILESO=C1C=C[C@H](O)N1CCC(O)O
InChIInChI=1S/C7H11NO4/c9-5-1-2-6(10)8(5)4-3-7(11)12/h1-2,5,7,9,11-12H,3-4H2/t5-/m0/s1
InChIKeySLIXKVSNMFDHKA-YFKPBYRVSA-N
XLogP-1.60
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-1.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,3-dihydroxypropyl)-2-hydroxy-2H-pyrrol-5-one?
The IUPAC name of (2S)-1-(3,3-dihydroxypropyl)-2-hydroxy-2H-pyrrol-5-one (CID 129196502) is (2S)-1-(3,3-dihydroxypropyl)-2-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-1-(3,3-dihydroxypropyl)-2-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for (2S)-1-(3,3-dihydroxypropyl)-2-hydroxy-2H-pyrrol-5-one is O=C1C=C[C@H](O)N1CCC(O)O.
What is the InChIKey of (2S)-1-(3,3-dihydroxypropyl)-2-hydroxy-2H-pyrrol-5-one?
The InChIKey is SLIXKVSNMFDHKA-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H11NO4/c9-5-1-2-6(10)8(5)4-3-7(11)12/h1-2,5,7,9,11-12H,3-4H2/t5-/m0/s1.
What are the key properties of (2S)-1-(3,3-dihydroxypropyl)-2-hydroxy-2H-pyrrol-5-one?
(2S)-1-(3,3-dihydroxypropyl)-2-hydroxy-2H-pyrrol-5-one has a molecular weight of 173.17 g/mol, XLogP of -1.60, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,3-dihydroxypropyl)-2-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 129196502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).