(3S)-4-hydroxy-3-pyrrol-1-ylbutan-2-one

C8H11NO2 — CID 59096758

IUPAC(3S)-4-hydroxy-3-pyrrol-1-ylbutan-2-one
SMILESCC(=O)[C@H](CO)n1cccc1
InChIInChI=1S/C8H11NO2/c1-7(11)8(6-10)9-4-2-3-5-9/h2-5,8,10H,6H2,1H3/t8-/m0/s1
InChIKeyLFPQXRLASMPLPB-QMMMGPOBSA-N
MW153.18 g/mol
LogP0.61
Rot. Bonds3

About (3S)-4-hydroxy-3-pyrrol-1-ylbutan-2-one

(3S)-4-hydroxy-3-pyrrol-1-ylbutan-2-one (PubChem CID 59096758) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is (3S)-4-hydroxy-3-pyrrol-1-ylbutan-2-one.

Molecular Properties

Compound Name(3S)-4-hydroxy-3-pyrrol-1-ylbutan-2-one
PubChem CID59096758
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name(3S)-4-hydroxy-3-pyrrol-1-ylbutan-2-one
SMILESCC(=O)[C@H](CO)n1cccc1
InChIInChI=1S/C8H11NO2/c1-7(11)8(6-10)9-4-2-3-5-9/h2-5,8,10H,6H2,1H3/t8-/m0/s1
InChIKeyLFPQXRLASMPLPB-QMMMGPOBSA-N
XLogP0.61
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-hydroxy-3-pyrrol-1-ylbutan-2-one?
The IUPAC name of (3S)-4-hydroxy-3-pyrrol-1-ylbutan-2-one (CID 59096758) is (3S)-4-hydroxy-3-pyrrol-1-ylbutan-2-one.
What is the SMILES notation for (3S)-4-hydroxy-3-pyrrol-1-ylbutan-2-one?
The canonical SMILES for (3S)-4-hydroxy-3-pyrrol-1-ylbutan-2-one is CC(=O)[C@H](CO)n1cccc1.
What is the InChIKey of (3S)-4-hydroxy-3-pyrrol-1-ylbutan-2-one?
The InChIKey is LFPQXRLASMPLPB-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H11NO2/c1-7(11)8(6-10)9-4-2-3-5-9/h2-5,8,10H,6H2,1H3/t8-/m0/s1.
What are the key properties of (3S)-4-hydroxy-3-pyrrol-1-ylbutan-2-one?
(3S)-4-hydroxy-3-pyrrol-1-ylbutan-2-one has a molecular weight of 153.18 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-hydroxy-3-pyrrol-1-ylbutan-2-one is sourced from PubChem (CID 59096758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).