[2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidin-1-yl]-methylborinic acid

C15H21BCl2FNO2 — CID 58017275

IUPAC[2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidin-1-yl]-methylborinic acid
SMILESCCCC1(C(O)c2cc(F)c(Cl)c(Cl)c2)CCCN1B(C)O
InChIInChI=1S/C15H21BCl2FNO2/c1-3-5-15(6-4-7-20(15)16(2)22)14(21)10-8-11(17)13(18)12(19)9-10/h8-9,14,21-22H,3-7H2,1-2H3
InChIKeyORYUQHUTUAEEFD-UHFFFAOYSA-N
MW348.05 g/mol
LogP3.91
Rot. Bonds5

About [2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidin-1-yl]-methylborinic acid

[2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidin-1-yl]-methylborinic acid (PubChem CID 58017275) has the molecular formula C15H21BCl2FNO2 and a molecular weight of 348.05 g/mol. Its IUPAC name is [2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidin-1-yl]-methylborinic acid
PubChem CID58017275
Molecular FormulaC15H21BCl2FNO2
Molecular Weight348.05 g/mol
Exact Mass347.10
IUPAC Name[2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidin-1-yl]-methylborinic acid
SMILESCCCC1(C(O)c2cc(F)c(Cl)c(Cl)c2)CCCN1B(C)O
InChIInChI=1S/C15H21BCl2FNO2/c1-3-5-15(6-4-7-20(15)16(2)22)14(21)10-8-11(17)13(18)12(19)9-10/h8-9,14,21-22H,3-7H2,1-2H3
InChIKeyORYUQHUTUAEEFD-UHFFFAOYSA-N
XLogP3.91
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.05
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidin-1-yl]-methylborinic acid?
The IUPAC name of [2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidin-1-yl]-methylborinic acid (CID 58017275) is [2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidin-1-yl]-methylborinic acid.
What is the SMILES notation for [2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidin-1-yl]-methylborinic acid?
The canonical SMILES for [2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidin-1-yl]-methylborinic acid is CCCC1(C(O)c2cc(F)c(Cl)c(Cl)c2)CCCN1B(C)O.
What is the InChIKey of [2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidin-1-yl]-methylborinic acid?
The InChIKey is ORYUQHUTUAEEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BCl2FNO2/c1-3-5-15(6-4-7-20(15)16(2)22)14(21)10-8-11(17)13(18)12(19)9-10/h8-9,14,21-22H,3-7H2,1-2H3.
What are the key properties of [2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidin-1-yl]-methylborinic acid?
[2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidin-1-yl]-methylborinic acid has a molecular weight of 348.05 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidin-1-yl]-methylborinic acid is sourced from PubChem (CID 58017275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).