2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetic acid

C18H22N2O4 — CID 26743332

IUPAC2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc(-c2cc(C[C@H]3CNCC[C@H]3CC(=O)O)no2)cc1
InChIInChI=1S/C18H22N2O4/c1-23-16-4-2-12(3-5-16)17-10-15(20-24-17)8-14-11-19-7-6-13(14)9-18(21)22/h2-5,10,13-14,19H,6-9,11H2,1H3,(H,21,22)/t13-,14-/m0/s1
InChIKeyZWTKIKKQSAKJDR-KBPBESRZSA-N
MW330.38 g/mol
LogP2.59
Rot. Bonds6

About 2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetic acid

2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetic acid (PubChem CID 26743332) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetic acid
PubChem CID26743332
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc(-c2cc(C[C@H]3CNCC[C@H]3CC(=O)O)no2)cc1
InChIInChI=1S/C18H22N2O4/c1-23-16-4-2-12(3-5-16)17-10-15(20-24-17)8-14-11-19-7-6-13(14)9-18(21)22/h2-5,10,13-14,19H,6-9,11H2,1H3,(H,21,22)/t13-,14-/m0/s1
InChIKeyZWTKIKKQSAKJDR-KBPBESRZSA-N
XLogP2.59
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetic acid (CID 26743332) is 2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetic acid is COc1ccc(-c2cc(C[C@H]3CNCC[C@H]3CC(=O)O)no2)cc1.
What is the InChIKey of 2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetic acid?
The InChIKey is ZWTKIKKQSAKJDR-KBPBESRZSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-23-16-4-2-12(3-5-16)17-10-15(20-24-17)8-14-11-19-7-6-13(14)9-18(21)22/h2-5,10,13-14,19H,6-9,11H2,1H3,(H,21,22)/t13-,14-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 330.38 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 26743332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).