4-[4-(3-isocyanophenoxy)-1-bicyclo[2.2.2]octanyl]butanoic acid

C19H23NO3 — CID 140700538

IUPAC4-[4-(3-isocyanophenoxy)-1-bicyclo[2.2.2]octanyl]butanoic acid
SMILES[C-]#[N+]c1cccc(OC23CCC(CCCC(=O)O)(CC2)CC3)c1
InChIInChI=1S/C19H23NO3/c1-20-15-4-2-5-16(14-15)23-19-11-8-18(9-12-19,10-13-19)7-3-6-17(21)22/h2,4-5,14H,3,6-13H2,(H,21,22)
InChIKeyKAEUAWJHWZBQIC-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.96
Rot. Bonds6

About 4-[4-(3-isocyanophenoxy)-1-bicyclo[2.2.2]octanyl]butanoic acid

4-[4-(3-isocyanophenoxy)-1-bicyclo[2.2.2]octanyl]butanoic acid (PubChem CID 140700538) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-[4-(3-isocyanophenoxy)-1-bicyclo[2.2.2]octanyl]butanoic acid.

Molecular Properties

Compound Name4-[4-(3-isocyanophenoxy)-1-bicyclo[2.2.2]octanyl]butanoic acid
PubChem CID140700538
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name4-[4-(3-isocyanophenoxy)-1-bicyclo[2.2.2]octanyl]butanoic acid
SMILES[C-]#[N+]c1cccc(OC23CCC(CCCC(=O)O)(CC2)CC3)c1
InChIInChI=1S/C19H23NO3/c1-20-15-4-2-5-16(14-15)23-19-11-8-18(9-12-19,10-13-19)7-3-6-17(21)22/h2,4-5,14H,3,6-13H2,(H,21,22)
InChIKeyKAEUAWJHWZBQIC-UHFFFAOYSA-N
XLogP4.96
TPSA50.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-isocyanophenoxy)-1-bicyclo[2.2.2]octanyl]butanoic acid?
The IUPAC name of 4-[4-(3-isocyanophenoxy)-1-bicyclo[2.2.2]octanyl]butanoic acid (CID 140700538) is 4-[4-(3-isocyanophenoxy)-1-bicyclo[2.2.2]octanyl]butanoic acid.
What is the SMILES notation for 4-[4-(3-isocyanophenoxy)-1-bicyclo[2.2.2]octanyl]butanoic acid?
The canonical SMILES for 4-[4-(3-isocyanophenoxy)-1-bicyclo[2.2.2]octanyl]butanoic acid is [C-]#[N+]c1cccc(OC23CCC(CCCC(=O)O)(CC2)CC3)c1.
What is the InChIKey of 4-[4-(3-isocyanophenoxy)-1-bicyclo[2.2.2]octanyl]butanoic acid?
The InChIKey is KAEUAWJHWZBQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-20-15-4-2-5-16(14-15)23-19-11-8-18(9-12-19,10-13-19)7-3-6-17(21)22/h2,4-5,14H,3,6-13H2,(H,21,22).
What are the key properties of 4-[4-(3-isocyanophenoxy)-1-bicyclo[2.2.2]octanyl]butanoic acid?
4-[4-(3-isocyanophenoxy)-1-bicyclo[2.2.2]octanyl]butanoic acid has a molecular weight of 313.40 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-isocyanophenoxy)-1-bicyclo[2.2.2]octanyl]butanoic acid is sourced from PubChem (CID 140700538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).