2-[3-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]azetidin-1-yl]acetic acid

C17H20FN3O4 — CID 18698738

IUPAC2-[3-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]azetidin-1-yl]acetic acid
SMILESCC(=O)NCC1CC(c2ccc(C3CN(CC(=O)O)C3)c(F)c2)=NO1
InChIInChI=1S/C17H20FN3O4/c1-10(22)19-6-13-5-16(20-25-13)11-2-3-14(15(18)4-11)12-7-21(8-12)9-17(23)24/h2-4,12-13H,5-9H2,1H3,(H,19,22)(H,23,24)
InChIKeyJZILJUUJXNLVIW-UHFFFAOYSA-N
MW349.36 g/mol
LogP0.94
Rot. Bonds6

About 2-[3-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]azetidin-1-yl]acetic acid

2-[3-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]azetidin-1-yl]acetic acid (PubChem CID 18698738) has the molecular formula C17H20FN3O4 and a molecular weight of 349.36 g/mol. Its IUPAC name is 2-[3-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]azetidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]azetidin-1-yl]acetic acid
PubChem CID18698738
Molecular FormulaC17H20FN3O4
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Name2-[3-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]azetidin-1-yl]acetic acid
SMILESCC(=O)NCC1CC(c2ccc(C3CN(CC(=O)O)C3)c(F)c2)=NO1
InChIInChI=1S/C17H20FN3O4/c1-10(22)19-6-13-5-16(20-25-13)11-2-3-14(15(18)4-11)12-7-21(8-12)9-17(23)24/h2-4,12-13H,5-9H2,1H3,(H,19,22)(H,23,24)
InChIKeyJZILJUUJXNLVIW-UHFFFAOYSA-N
XLogP0.94
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-[3-fluoro-4-(oxan-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 18698726
N-[[3-[4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 59749473
ethane;N-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 143585924
N-[[(5R)-3-(3,4-difluoro-5-piperazin-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 10882302
N-[[3-[3-fluoro-4-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 25252777
N-[[3-[3-fluoro-4-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 25073808
N-[[3-[4-[4-[2-[bis(2-hydroxyethyl)amino]acetyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 25253390
N-[[3-[4-(oxan-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 18698719
N-[[3-[3-fluoro-4-[4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 141249803
N-[[3-[3-fluoro-4-[2-(2-hydroxyacetyl)-1,2,3,6-tetrahydropyridin-4-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 70343309
N-[[3-[4-[4-[2-(4-cyclohexylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 25253386
N-[[3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 25074114

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]azetidin-1-yl]acetic acid?
The IUPAC name of 2-[3-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]azetidin-1-yl]acetic acid (CID 18698738) is 2-[3-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]azetidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]azetidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]azetidin-1-yl]acetic acid is CC(=O)NCC1CC(c2ccc(C3CN(CC(=O)O)C3)c(F)c2)=NO1.
What is the InChIKey of 2-[3-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]azetidin-1-yl]acetic acid?
The InChIKey is JZILJUUJXNLVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O4/c1-10(22)19-6-13-5-16(20-25-13)11-2-3-14(15(18)4-11)12-7-21(8-12)9-17(23)24/h2-4,12-13H,5-9H2,1H3,(H,19,22)(H,23,24).
What are the key properties of 2-[3-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]azetidin-1-yl]acetic acid?
2-[3-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]azetidin-1-yl]acetic acid has a molecular weight of 349.36 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]azetidin-1-yl]acetic acid is sourced from PubChem (CID 18698738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).