4-[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]piperazine-1-carboxylic acid

C16H19N3O5 — CID 135973035

IUPAC4-[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)CC2CC(c3ccc(O)cc3)=NO2)CC1
InChIInChI=1S/C16H19N3O5/c20-12-3-1-11(2-4-12)14-9-13(24-17-14)10-15(21)18-5-7-19(8-6-18)16(22)23/h1-4,13,20H,5-10H2,(H,22,23)
InChIKeyIFFUZSDORFWMDD-UHFFFAOYSA-N
MW333.34 g/mol
LogP1.10
Rot. Bonds3

About 4-[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]piperazine-1-carboxylic acid

4-[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]piperazine-1-carboxylic acid (PubChem CID 135973035) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is 4-[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]piperazine-1-carboxylic acid
PubChem CID135973035
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name4-[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)CC2CC(c3ccc(O)cc3)=NO2)CC1
InChIInChI=1S/C16H19N3O5/c20-12-3-1-11(2-4-12)14-9-13(24-17-14)10-15(21)18-5-7-19(8-6-18)16(22)23/h1-4,13,20H,5-10H2,(H,22,23)
InChIKeyIFFUZSDORFWMDD-UHFFFAOYSA-N
XLogP1.10
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]piperazine-1-carboxylic acid (CID 135973035) is 4-[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(C(=O)CC2CC(c3ccc(O)cc3)=NO2)CC1.
What is the InChIKey of 4-[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]piperazine-1-carboxylic acid?
The InChIKey is IFFUZSDORFWMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5/c20-12-3-1-11(2-4-12)14-9-13(24-17-14)10-15(21)18-5-7-19(8-6-18)16(22)23/h1-4,13,20H,5-10H2,(H,22,23).
What are the key properties of 4-[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]piperazine-1-carboxylic acid?
4-[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]piperazine-1-carboxylic acid has a molecular weight of 333.34 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 135973035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).