5-(4-fluoro-3-methoxyphenyl)-3-[[(2R,4S)-2-methylpiperidin-4-yl]amino]-1,2-oxazole-4-carboxylic acid;hydrochloride

C17H21ClFN3O4 — CID 154916444

IUPAC5-(4-fluoro-3-methoxyphenyl)-3-[[(2R,4S)-2-methylpiperidin-4-yl]amino]-1,2-oxazole-4-carboxylic acid;hydrochloride
SMILESCOc1cc(-c2onc(N[C@H]3CCN[C@H](C)C3)c2C(=O)O)ccc1F.Cl
InChIInChI=1S/C17H20FN3O4.ClH/c1-9-7-11(5-6-19-9)20-16-14(17(22)23)15(25-21-16)10-3-4-12(18)13(8-10)24-2;/h3-4,8-9,11,19H,5-7H2,1-2H3,(H,20,21)(H,22,23);1H/t9-,11+;/m1./s1
InChIKeyRNRYUUZOWSMDMW-XQKZEKTMSA-N
MW385.82 g/mol
LogP3.16
Rot. Bonds5

About 5-(4-fluoro-3-methoxyphenyl)-3-[[(2R,4S)-2-methylpiperidin-4-yl]amino]-1,2-oxazole-4-carboxylic acid;hydrochloride

5-(4-fluoro-3-methoxyphenyl)-3-[[(2R,4S)-2-methylpiperidin-4-yl]amino]-1,2-oxazole-4-carboxylic acid;hydrochloride (PubChem CID 154916444) has the molecular formula C17H21ClFN3O4 and a molecular weight of 385.82 g/mol. Its IUPAC name is 5-(4-fluoro-3-methoxyphenyl)-3-[[(2R,4S)-2-methylpiperidin-4-yl]amino]-1,2-oxazole-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name5-(4-fluoro-3-methoxyphenyl)-3-[[(2R,4S)-2-methylpiperidin-4-yl]amino]-1,2-oxazole-4-carboxylic acid;hydrochloride
PubChem CID154916444
Molecular FormulaC17H21ClFN3O4
Molecular Weight385.82 g/mol
Exact Mass385.12
IUPAC Name5-(4-fluoro-3-methoxyphenyl)-3-[[(2R,4S)-2-methylpiperidin-4-yl]amino]-1,2-oxazole-4-carboxylic acid;hydrochloride
SMILESCOc1cc(-c2onc(N[C@H]3CCN[C@H](C)C3)c2C(=O)O)ccc1F.Cl
InChIInChI=1S/C17H20FN3O4.ClH/c1-9-7-11(5-6-19-9)20-16-14(17(22)23)15(25-21-16)10-3-4-12(18)13(8-10)24-2;/h3-4,8-9,11,19H,5-7H2,1-2H3,(H,20,21)(H,22,23);1H/t9-,11+;/m1./s1
InChIKeyRNRYUUZOWSMDMW-XQKZEKTMSA-N
XLogP3.16
TPSA96.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.82
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-3-methoxyphenyl)-3-[[(2R,4S)-2-methylpiperidin-4-yl]amino]-1,2-oxazole-4-carboxylic acid;hydrochloride?
The IUPAC name of 5-(4-fluoro-3-methoxyphenyl)-3-[[(2R,4S)-2-methylpiperidin-4-yl]amino]-1,2-oxazole-4-carboxylic acid;hydrochloride (CID 154916444) is 5-(4-fluoro-3-methoxyphenyl)-3-[[(2R,4S)-2-methylpiperidin-4-yl]amino]-1,2-oxazole-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 5-(4-fluoro-3-methoxyphenyl)-3-[[(2R,4S)-2-methylpiperidin-4-yl]amino]-1,2-oxazole-4-carboxylic acid;hydrochloride?
The canonical SMILES for 5-(4-fluoro-3-methoxyphenyl)-3-[[(2R,4S)-2-methylpiperidin-4-yl]amino]-1,2-oxazole-4-carboxylic acid;hydrochloride is COc1cc(-c2onc(N[C@H]3CCN[C@H](C)C3)c2C(=O)O)ccc1F.Cl.
What is the InChIKey of 5-(4-fluoro-3-methoxyphenyl)-3-[[(2R,4S)-2-methylpiperidin-4-yl]amino]-1,2-oxazole-4-carboxylic acid;hydrochloride?
The InChIKey is RNRYUUZOWSMDMW-XQKZEKTMSA-N. The full InChI is InChI=1S/C17H20FN3O4.ClH/c1-9-7-11(5-6-19-9)20-16-14(17(22)23)15(25-21-16)10-3-4-12(18)13(8-10)24-2;/h3-4,8-9,11,19H,5-7H2,1-2H3,(H,20,21)(H,22,23);1H/t9-,11+;/m1./s1.
What are the key properties of 5-(4-fluoro-3-methoxyphenyl)-3-[[(2R,4S)-2-methylpiperidin-4-yl]amino]-1,2-oxazole-4-carboxylic acid;hydrochloride?
5-(4-fluoro-3-methoxyphenyl)-3-[[(2R,4S)-2-methylpiperidin-4-yl]amino]-1,2-oxazole-4-carboxylic acid;hydrochloride has a molecular weight of 385.82 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-3-methoxyphenyl)-3-[[(2R,4S)-2-methylpiperidin-4-yl]amino]-1,2-oxazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 154916444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).