6-[3-[(5-fluoropyrimidin-2-yl)oxymethyl]-1-bicyclo[1.1.1]pentanyl]hexanoic acid

C16H21FN2O3 — CID 135383133

IUPAC6-[3-[(5-fluoropyrimidin-2-yl)oxymethyl]-1-bicyclo[1.1.1]pentanyl]hexanoic acid
SMILESO=C(O)CCCCCC12CC(COc3ncc(F)cn3)(C1)C2
InChIInChI=1S/C16H21FN2O3/c17-12-6-18-14(19-7-12)22-11-16-8-15(9-16,10-16)5-3-1-2-4-13(20)21/h6-7H,1-5,8-11H2,(H,20,21)
InChIKeyVQYHQRIETAJJJU-UHFFFAOYSA-N
MW308.35 g/mol
LogP3.20
Rot. Bonds9

About 6-[3-[(5-fluoropyrimidin-2-yl)oxymethyl]-1-bicyclo[1.1.1]pentanyl]hexanoic acid

6-[3-[(5-fluoropyrimidin-2-yl)oxymethyl]-1-bicyclo[1.1.1]pentanyl]hexanoic acid (PubChem CID 135383133) has the molecular formula C16H21FN2O3 and a molecular weight of 308.35 g/mol. Its IUPAC name is 6-[3-[(5-fluoropyrimidin-2-yl)oxymethyl]-1-bicyclo[1.1.1]pentanyl]hexanoic acid.

Molecular Properties

Compound Name6-[3-[(5-fluoropyrimidin-2-yl)oxymethyl]-1-bicyclo[1.1.1]pentanyl]hexanoic acid
PubChem CID135383133
Molecular FormulaC16H21FN2O3
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Name6-[3-[(5-fluoropyrimidin-2-yl)oxymethyl]-1-bicyclo[1.1.1]pentanyl]hexanoic acid
SMILESO=C(O)CCCCCC12CC(COc3ncc(F)cn3)(C1)C2
InChIInChI=1S/C16H21FN2O3/c17-12-6-18-14(19-7-12)22-11-16-8-15(9-16,10-16)5-3-1-2-4-13(20)21/h6-7H,1-5,8-11H2,(H,20,21)
InChIKeyVQYHQRIETAJJJU-UHFFFAOYSA-N
XLogP3.20
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(5-fluoropyrimidin-2-yl)oxymethyl]-1-bicyclo[1.1.1]pentanyl]hexanoic acid?
The IUPAC name of 6-[3-[(5-fluoropyrimidin-2-yl)oxymethyl]-1-bicyclo[1.1.1]pentanyl]hexanoic acid (CID 135383133) is 6-[3-[(5-fluoropyrimidin-2-yl)oxymethyl]-1-bicyclo[1.1.1]pentanyl]hexanoic acid.
What is the SMILES notation for 6-[3-[(5-fluoropyrimidin-2-yl)oxymethyl]-1-bicyclo[1.1.1]pentanyl]hexanoic acid?
The canonical SMILES for 6-[3-[(5-fluoropyrimidin-2-yl)oxymethyl]-1-bicyclo[1.1.1]pentanyl]hexanoic acid is O=C(O)CCCCCC12CC(COc3ncc(F)cn3)(C1)C2.
What is the InChIKey of 6-[3-[(5-fluoropyrimidin-2-yl)oxymethyl]-1-bicyclo[1.1.1]pentanyl]hexanoic acid?
The InChIKey is VQYHQRIETAJJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O3/c17-12-6-18-14(19-7-12)22-11-16-8-15(9-16,10-16)5-3-1-2-4-13(20)21/h6-7H,1-5,8-11H2,(H,20,21).
What are the key properties of 6-[3-[(5-fluoropyrimidin-2-yl)oxymethyl]-1-bicyclo[1.1.1]pentanyl]hexanoic acid?
6-[3-[(5-fluoropyrimidin-2-yl)oxymethyl]-1-bicyclo[1.1.1]pentanyl]hexanoic acid has a molecular weight of 308.35 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(5-fluoropyrimidin-2-yl)oxymethyl]-1-bicyclo[1.1.1]pentanyl]hexanoic acid is sourced from PubChem (CID 135383133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).