4-[5-(3-fluoropiperidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoic acid

C18H18FN3O4 — CID 154994519

IUPAC4-[5-(3-fluoropiperidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2COc3cc(C(=O)N4CCCC(F)C4)[nH]c32)cc1
InChIInChI=1S/C18H18FN3O4/c19-12-2-1-7-21(9-12)17(23)14-8-15-16(20-14)22(10-26-15)13-5-3-11(4-6-13)18(24)25/h3-6,8,12,20H,1-2,7,9-10H2,(H,24,25)
InChIKeyPYVAQQHDTLHDJV-UHFFFAOYSA-N
MW359.36 g/mol
LogP2.78
Rot. Bonds3

About 4-[5-(3-fluoropiperidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoic acid

4-[5-(3-fluoropiperidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoic acid (PubChem CID 154994519) has the molecular formula C18H18FN3O4 and a molecular weight of 359.36 g/mol. Its IUPAC name is 4-[5-(3-fluoropiperidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(3-fluoropiperidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoic acid
PubChem CID154994519
Molecular FormulaC18H18FN3O4
Molecular Weight359.36 g/mol
Exact Mass359.13
IUPAC Name4-[5-(3-fluoropiperidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2COc3cc(C(=O)N4CCCC(F)C4)[nH]c32)cc1
InChIInChI=1S/C18H18FN3O4/c19-12-2-1-7-21(9-12)17(23)14-8-15-16(20-14)22(10-26-15)13-5-3-11(4-6-13)18(24)25/h3-6,8,12,20H,1-2,7,9-10H2,(H,24,25)
InChIKeyPYVAQQHDTLHDJV-UHFFFAOYSA-N
XLogP2.78
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-fluoropiperidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-(3-fluoropiperidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoic acid (CID 154994519) is 4-[5-(3-fluoropiperidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-(3-fluoropiperidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(3-fluoropiperidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoic acid is O=C(O)c1ccc(N2COc3cc(C(=O)N4CCCC(F)C4)[nH]c32)cc1.
What is the InChIKey of 4-[5-(3-fluoropiperidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoic acid?
The InChIKey is PYVAQQHDTLHDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O4/c19-12-2-1-7-21(9-12)17(23)14-8-15-16(20-14)22(10-26-15)13-5-3-11(4-6-13)18(24)25/h3-6,8,12,20H,1-2,7,9-10H2,(H,24,25).
What are the key properties of 4-[5-(3-fluoropiperidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoic acid?
4-[5-(3-fluoropiperidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoic acid has a molecular weight of 359.36 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-fluoropiperidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoic acid is sourced from PubChem (CID 154994519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).