4-[2-[6-ethenyl-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid

C18H22N2O4 — CID 68923403

IUPAC4-[2-[6-ethenyl-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
SMILESC=Cc1ccc2c(CCC3CCN(C(=O)O)CC3)noc2c1CO
InChIInChI=1S/C18H22N2O4/c1-2-13-4-5-14-16(19-24-17(14)15(13)11-21)6-3-12-7-9-20(10-8-12)18(22)23/h2,4-5,12,21H,1,3,6-11H2,(H,22,23)
InChIKeyFAHRIMIBAQJKCR-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.29
Rot. Bonds5

About 4-[2-[6-ethenyl-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid

4-[2-[6-ethenyl-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid (PubChem CID 68923403) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 4-[2-[6-ethenyl-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[6-ethenyl-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
PubChem CID68923403
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name4-[2-[6-ethenyl-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
SMILESC=Cc1ccc2c(CCC3CCN(C(=O)O)CC3)noc2c1CO
InChIInChI=1S/C18H22N2O4/c1-2-13-4-5-14-16(19-24-17(14)15(13)11-21)6-3-12-7-9-20(10-8-12)18(22)23/h2,4-5,12,21H,1,3,6-11H2,(H,22,23)
InChIKeyFAHRIMIBAQJKCR-UHFFFAOYSA-N
XLogP3.29
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-(1-Benzylpiperidin-4-yl)ethyl)-5,6-dimethylbenzo[d]isoxazole
CID 10020679
US11339151, Example 17
CID 156540499
US11339151, Example 7
CID 156552393
US11339151, Example 36
CID 163446060
US11339151, Example 37
CID 163551813
US11339151, Example 35
CID 156552384
US11339151, Example 10
CID 156552394
5-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid
CID 45495525
3-[1-(1-Hydroxyhex-6-yl]-4-piperidinyl]-6-fluoro-1,2-benzisoxazole
CID 18948930
Fusaravenin
CID 146682794
3-(4-(6-Fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)propan-1-ol
CID 15384966
(S)-(+)-3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-2-methyl1-propanol
CID 15391753

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-ethenyl-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-[6-ethenyl-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid (CID 68923403) is 4-[2-[6-ethenyl-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[6-ethenyl-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[6-ethenyl-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid is C=Cc1ccc2c(CCC3CCN(C(=O)O)CC3)noc2c1CO.
What is the InChIKey of 4-[2-[6-ethenyl-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
The InChIKey is FAHRIMIBAQJKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-2-13-4-5-14-16(19-24-17(14)15(13)11-21)6-3-12-7-9-20(10-8-12)18(22)23/h2,4-5,12,21H,1,3,6-11H2,(H,22,23).
What are the key properties of 4-[2-[6-ethenyl-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
4-[2-[6-ethenyl-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid has a molecular weight of 330.38 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-ethenyl-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68923403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).