3-[2-fluoro-4-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]-5-methylanilino]propanoic acid

C21H31FN2O5 — CID 163750242

IUPAC3-[2-fluoro-4-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]-5-methylanilino]propanoic acid
SMILESCc1cc(NCCC(=O)O)c(F)cc1N1CCC(O)(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H31FN2O5/c1-14-11-16(23-8-5-18(25)26)15(22)12-17(14)24-9-6-21(28,7-10-24)13-19(27)29-20(2,3)4/h11-12,23,28H,5-10,13H2,1-4H3,(H,25,26)
InChIKeyLPJFJWXXHWBXFM-UHFFFAOYSA-N
MW410.49 g/mol
LogP3.08
Rot. Bonds7

About 3-[2-fluoro-4-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]-5-methylanilino]propanoic acid

3-[2-fluoro-4-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]-5-methylanilino]propanoic acid (PubChem CID 163750242) has the molecular formula C21H31FN2O5 and a molecular weight of 410.49 g/mol. Its IUPAC name is 3-[2-fluoro-4-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]-5-methylanilino]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]-5-methylanilino]propanoic acid
PubChem CID163750242
Molecular FormulaC21H31FN2O5
Molecular Weight410.49 g/mol
Exact Mass410.22
IUPAC Name3-[2-fluoro-4-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]-5-methylanilino]propanoic acid
SMILESCc1cc(NCCC(=O)O)c(F)cc1N1CCC(O)(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H31FN2O5/c1-14-11-16(23-8-5-18(25)26)15(22)12-17(14)24-9-6-21(28,7-10-24)13-19(27)29-20(2,3)4/h11-12,23,28H,5-10,13H2,1-4H3,(H,25,26)
InChIKeyLPJFJWXXHWBXFM-UHFFFAOYSA-N
XLogP3.08
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[1-(4-amino-5-fluoro-2-methylphenyl)-4-hydroxypiperidin-4-yl]acetate
CID 163780282
tert-butyl 2-[1-(4-amino-2-fluorophenyl)-4-hydroxyazepan-4-yl]acetate
CID 156505867
tert-butyl 2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate
CID 156506261
tert-butyl 2-[1-(3-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetate
CID 156505606
methyl 2-formyl-4-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]benzoate
CID 171069862
tert-butyl 2-[1-(4-amino-2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]acetate
CID 156506108
tert-butyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate;ethane
CID 177011643
tert-butyl 2-[1-(2,6-dichloro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetate
CID 156798394
tert-butyl 2-[1-[5-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-3-fluoro-2-pyridinyl]-4-hydroxypiperidin-4-yl]acetate
CID 156798545
3-[2-fluoro-4-(trifluoromethyl)anilino]propanoic acid
CID 107303235
3-(2-chloro-4-fluoro-5-methylanilino)propanoic acid
CID 130520765
tert-butyl 3-(2-fluoroanilino)propanoate
CID 19023587

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]-5-methylanilino]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]-5-methylanilino]propanoic acid (CID 163750242) is 3-[2-fluoro-4-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]-5-methylanilino]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]-5-methylanilino]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]-5-methylanilino]propanoic acid is Cc1cc(NCCC(=O)O)c(F)cc1N1CCC(O)(CC(=O)OC(C)(C)C)CC1.
What is the InChIKey of 3-[2-fluoro-4-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]-5-methylanilino]propanoic acid?
The InChIKey is LPJFJWXXHWBXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN2O5/c1-14-11-16(23-8-5-18(25)26)15(22)12-17(14)24-9-6-21(28,7-10-24)13-19(27)29-20(2,3)4/h11-12,23,28H,5-10,13H2,1-4H3,(H,25,26).
What are the key properties of 3-[2-fluoro-4-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]-5-methylanilino]propanoic acid?
3-[2-fluoro-4-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]-5-methylanilino]propanoic acid has a molecular weight of 410.49 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]-5-methylanilino]propanoic acid is sourced from PubChem (CID 163750242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).