3,4-dihydroxy-4-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]butanoic acid

C10H10Cl3NO5 — CID 171878370

IUPAC3,4-dihydroxy-4-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]butanoic acid
SMILESO=C(O)CC(O)C(O)c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C10H10Cl3NO5/c11-10(12,13)9(19)5-1-4(3-14-5)8(18)6(15)2-7(16)17/h1,3,6,8,14-15,18H,2H2,(H,16,17)
InChIKeyHEPKPZNAHCKLIW-UHFFFAOYSA-N
MW330.55 g/mol
LogP1.44
Rot. Bonds5

About 3,4-dihydroxy-4-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]butanoic acid

3,4-dihydroxy-4-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]butanoic acid (PubChem CID 171878370) has the molecular formula C10H10Cl3NO5 and a molecular weight of 330.55 g/mol. Its IUPAC name is 3,4-dihydroxy-4-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]butanoic acid.

Molecular Properties

Compound Name3,4-dihydroxy-4-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]butanoic acid
PubChem CID171878370
Molecular FormulaC10H10Cl3NO5
Molecular Weight330.55 g/mol
Exact Mass328.96
IUPAC Name3,4-dihydroxy-4-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]butanoic acid
SMILESO=C(O)CC(O)C(O)c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C10H10Cl3NO5/c11-10(12,13)9(19)5-1-4(3-14-5)8(18)6(15)2-7(16)17/h1,3,6,8,14-15,18H,2H2,(H,16,17)
InChIKeyHEPKPZNAHCKLIW-UHFFFAOYSA-N
XLogP1.44
TPSA110.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.55
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trichloro-1-[4-(1,2,4-trihydroxybutyl)-1H-pyrrol-2-yl]ethanone
CID 171872995
4-(5-cyano-6-oxo-1H-pyridin-3-yl)-3,4-dihydroxybutanoic acid
CID 171877672
4-(4-amino-3,5-dichlorophenyl)-3,4-dihydroxybutanoic acid
CID 171877758
3-(3-carboxy-1,2-dihydroxypropyl)benzoic acid
CID 171877534
4-(3,5-difluoro-4-formylphenyl)-3,4-dihydroxybutanoic acid
CID 171878028
4-(3,5-diformylphenyl)-3,4-dihydroxybutanoic acid
CID 171877975
4-[3-amino-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid
CID 171878329
4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutanoic acid
CID 171877191
3,4-dihydroxy-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)butanoic acid
CID 171877833
4-(4-amino-3-chloro-5-methylphenyl)-3,4-dihydroxybutanoic acid
CID 171877702
4-(4-fluoro-3-hydroxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877281
3,4-dihydroxy-4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-6-yl)butanoic acid
CID 171877919

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]butanoic acid?
The IUPAC name of 3,4-dihydroxy-4-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]butanoic acid (CID 171878370) is 3,4-dihydroxy-4-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]butanoic acid.
What is the SMILES notation for 3,4-dihydroxy-4-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]butanoic acid?
The canonical SMILES for 3,4-dihydroxy-4-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]butanoic acid is O=C(O)CC(O)C(O)c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1.
What is the InChIKey of 3,4-dihydroxy-4-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]butanoic acid?
The InChIKey is HEPKPZNAHCKLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl3NO5/c11-10(12,13)9(19)5-1-4(3-14-5)8(18)6(15)2-7(16)17/h1,3,6,8,14-15,18H,2H2,(H,16,17).
What are the key properties of 3,4-dihydroxy-4-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]butanoic acid?
3,4-dihydroxy-4-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]butanoic acid has a molecular weight of 330.55 g/mol, XLogP of 1.44, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]butanoic acid is sourced from PubChem (CID 171878370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).