3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-(18F)fluoroethoxy)propanoic acid

C21H23FN2O5 — CID 12964619

IUPAC3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-(18F)fluoroethoxy)propanoic acid
SMILESCN(CCOc1ccc(CC(OCC[18F])C(=O)O)cc1)c1nc2ccccc2o1
InChIInChI=1S/C21H23FN2O5/c1-24(21-23-17-4-2-3-5-18(17)29-21)11-13-27-16-8-6-15(7-9-16)14-19(20(25)26)28-12-10-22/h2-9,19H,10-14H2,1H3,(H,25,26)/i22-1
InChIKeyAXKYNDFKUOJELP-KVTPGWOSSA-N
MW401.42 g/mol
LogP3.32
Rot. Bonds11

About 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-(18F)fluoroethoxy)propanoic acid

3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-(18F)fluoroethoxy)propanoic acid (PubChem CID 12964619) has the molecular formula C21H23FN2O5 and a molecular weight of 401.42 g/mol. Its IUPAC name is 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-(18F)fluoroethoxy)propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-(18F)fluoroethoxy)propanoic acid
PubChem CID12964619
Molecular FormulaC21H23FN2O5
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC Name3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-(18F)fluoroethoxy)propanoic acid
SMILESCN(CCOc1ccc(CC(OCC[18F])C(=O)O)cc1)c1nc2ccccc2o1
InChIInChI=1S/C21H23FN2O5/c1-24(21-23-17-4-2-3-5-18(17)29-21)11-13-27-16-8-6-15(7-9-16)14-19(20(25)26)28-12-10-22/h2-9,19H,10-14H2,1H3,(H,25,26)/i22-1
InChIKeyAXKYNDFKUOJELP-KVTPGWOSSA-N
XLogP3.32
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-aminoethylsulfanyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoic acid
CID 23362217
methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-iodopropanoate
CID 23362209
N-methyl-N-[2-[4-[2-(2,2,2-trifluoroethoxy)propyl]phenoxy]ethyl]-1,3-benzoxazol-2-amine
CID 71021586
2-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-ethoxyacetic acid
CID 11675095
(2S)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 11146106
methyl 2-(benzenesulfonyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoate
CID 23362230
diethyl 2-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]butanedioate
CID 10049617
methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[N-(cyclopentanecarbonyl)anilino]propanoate
CID 70227478
3-[4-[2-[[(5Z)-4,7-dihydrocycloocta[d][1,3]oxazol-2-yl]-methylamino]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid;ethane
CID 142134673
methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoyl-4-methylanilino)propanoate
CID 57111554
2-[[3-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]-3-methoxyiminobutanoic acid
CID 72975980
3-[3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]pyrrol-1-yl]propanoic acid
CID 67842008

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-(18F)fluoroethoxy)propanoic acid?
The IUPAC name of 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-(18F)fluoroethoxy)propanoic acid (CID 12964619) is 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-(18F)fluoroethoxy)propanoic acid.
What is the SMILES notation for 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-(18F)fluoroethoxy)propanoic acid?
The canonical SMILES for 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-(18F)fluoroethoxy)propanoic acid is CN(CCOc1ccc(CC(OCC[18F])C(=O)O)cc1)c1nc2ccccc2o1.
What is the InChIKey of 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-(18F)fluoroethoxy)propanoic acid?
The InChIKey is AXKYNDFKUOJELP-KVTPGWOSSA-N. The full InChI is InChI=1S/C21H23FN2O5/c1-24(21-23-17-4-2-3-5-18(17)29-21)11-13-27-16-8-6-15(7-9-16)14-19(20(25)26)28-12-10-22/h2-9,19H,10-14H2,1H3,(H,25,26)/i22-1.
What are the key properties of 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-(18F)fluoroethoxy)propanoic acid?
3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-(18F)fluoroethoxy)propanoic acid has a molecular weight of 401.42 g/mol, XLogP of 3.32, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-(18F)fluoroethoxy)propanoic acid is sourced from PubChem (CID 12964619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).