1-[5-chloro-3-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-2-hydroxyphenyl]ethanone

C13H16ClNO4 — CID 106670333

IUPAC1-[5-chloro-3-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-2-hydroxyphenyl]ethanone
SMILESCC(=O)c1cc(Cl)cc(CN2CC(O)C(O)C2)c1O
InChIInChI=1S/C13H16ClNO4/c1-7(16)10-3-9(14)2-8(13(10)19)4-15-5-11(17)12(18)6-15/h2-3,11-12,17-19H,4-6H2,1H3
InChIKeyZKMWQNIZLFGJPH-UHFFFAOYSA-N
MW285.73 g/mol
LogP0.79
Rot. Bonds3

About 1-[5-chloro-3-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-2-hydroxyphenyl]ethanone

1-[5-chloro-3-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-2-hydroxyphenyl]ethanone (PubChem CID 106670333) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 1-[5-chloro-3-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-2-hydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-3-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-2-hydroxyphenyl]ethanone
PubChem CID106670333
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name1-[5-chloro-3-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-2-hydroxyphenyl]ethanone
SMILESCC(=O)c1cc(Cl)cc(CN2CC(O)C(O)C2)c1O
InChIInChI=1S/C13H16ClNO4/c1-7(16)10-3-9(14)2-8(13(10)19)4-15-5-11(17)12(18)6-15/h2-3,11-12,17-19H,4-6H2,1H3
InChIKeyZKMWQNIZLFGJPH-UHFFFAOYSA-N
XLogP0.79
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-3-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-2-hydroxyphenyl]ethanone?
The IUPAC name of 1-[5-chloro-3-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-2-hydroxyphenyl]ethanone (CID 106670333) is 1-[5-chloro-3-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-2-hydroxyphenyl]ethanone.
What is the SMILES notation for 1-[5-chloro-3-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-2-hydroxyphenyl]ethanone?
The canonical SMILES for 1-[5-chloro-3-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-2-hydroxyphenyl]ethanone is CC(=O)c1cc(Cl)cc(CN2CC(O)C(O)C2)c1O.
What is the InChIKey of 1-[5-chloro-3-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-2-hydroxyphenyl]ethanone?
The InChIKey is ZKMWQNIZLFGJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-7(16)10-3-9(14)2-8(13(10)19)4-15-5-11(17)12(18)6-15/h2-3,11-12,17-19H,4-6H2,1H3.
What are the key properties of 1-[5-chloro-3-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-2-hydroxyphenyl]ethanone?
1-[5-chloro-3-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-2-hydroxyphenyl]ethanone has a molecular weight of 285.73 g/mol, XLogP of 0.79, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-3-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-2-hydroxyphenyl]ethanone is sourced from PubChem (CID 106670333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).