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

C17H20FN3O4 — CID 57105668

IUPAC2-[3-[4-[5-(acetamidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]azetidin-1-yl]acetic acid
SMILESCC(=O)NCC1C=C(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/h2-5,12-13,20H,6-9H2,1H3,(H,19,22)(H,23,24)
InChIKeySTPQKTBVMKFWOR-UHFFFAOYSA-N
MW349.36 g/mol
LogP0.69
Rot. Bonds6

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

2-[3-[4-[5-(acetamidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]azetidin-1-yl]acetic acid (PubChem CID 57105668) has the molecular formula C17H20FN3O4 and a molecular weight of 349.36 g/mol. Its IUPAC name is 2-[3-[4-[5-(acetamidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]azetidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[5-(acetamidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]azetidin-1-yl]acetic acid
PubChem CID57105668
Molecular FormulaC17H20FN3O4
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Name2-[3-[4-[5-(acetamidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]azetidin-1-yl]acetic acid
SMILESCC(=O)NCC1C=C(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/h2-5,12-13,20H,6-9H2,1H3,(H,19,22)(H,23,24)
InChIKeySTPQKTBVMKFWOR-UHFFFAOYSA-N
XLogP0.69
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[4-[5-(Acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]azetidin-1-yl]acetic acid
CID 18698738
N-[[3-[3,5-difluoro-4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 56987105
N-[[3-[3-fluoro-4-[1-(2-hydroxyacetyl)-2,3,6,7-tetrahydroazepin-4-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57064173
N-[[3-[3,5-difluoro-4-[1-(2-hydroxyacetyl)-2,3,6,7-tetrahydroazepin-4-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57076181
N-[[3-[3-fluoro-4-[1-(2-hydroxyacetyl)piperidin-4-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57077665
N-[[3-[3-fluoro-4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57091107
N-[[3-[3-fluoro-4-(1-formylazetidin-3-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57125117
N-[[3-[3-fluoro-4-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57233524
N-[[3-[3-fluoro-4-(1-formylpyrrolidin-3-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57236641
N-[[3-[3,5-difluoro-4-[1-(2-hydroxyacetyl)piperidin-4-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57252737
N-[[3-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 56985741
N-[[3-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57044723

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[5-(acetamidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]azetidin-1-yl]acetic acid?
The IUPAC name of 2-[3-[4-[5-(acetamidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]azetidin-1-yl]acetic acid (CID 57105668) is 2-[3-[4-[5-(acetamidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]azetidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-[5-(acetamidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]azetidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[4-[5-(acetamidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]azetidin-1-yl]acetic acid is CC(=O)NCC1C=C(c2ccc(C3CN(CC(=O)O)C3)c(F)c2)NO1.
What is the InChIKey of 2-[3-[4-[5-(acetamidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]azetidin-1-yl]acetic acid?
The InChIKey is STPQKTBVMKFWOR-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/h2-5,12-13,20H,6-9H2,1H3,(H,19,22)(H,23,24).
What are the key properties of 2-[3-[4-[5-(acetamidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]azetidin-1-yl]acetic acid?
2-[3-[4-[5-(acetamidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]azetidin-1-yl]acetic acid has a molecular weight of 349.36 g/mol, XLogP of 0.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[5-(acetamidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]azetidin-1-yl]acetic acid is sourced from PubChem (CID 57105668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).