2-[3-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid

C19H29FN2O6 — CID 156884972

IUPAC2-[3-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)c1cc(OCC2(F)CCN(C(=O)OC(C)(C)C)CC2)no1
InChIInChI=1S/C19H29FN2O6/c1-12(2)15(16(23)24)13-10-14(21-28-13)26-11-19(20)6-8-22(9-7-19)17(25)27-18(3,4)5/h10,12,15H,6-9,11H2,1-5H3,(H,23,24)
InChIKeyBQTCECHBRRXDTL-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.62
Rot. Bonds6

About 2-[3-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid

2-[3-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid (PubChem CID 156884972) has the molecular formula C19H29FN2O6 and a molecular weight of 400.45 g/mol. Its IUPAC name is 2-[3-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid
PubChem CID156884972
Molecular FormulaC19H29FN2O6
Molecular Weight400.45 g/mol
Exact Mass400.20
IUPAC Name2-[3-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)c1cc(OCC2(F)CCN(C(=O)OC(C)(C)C)CC2)no1
InChIInChI=1S/C19H29FN2O6/c1-12(2)15(16(23)24)13-10-14(21-28-13)26-11-19(20)6-8-22(9-7-19)17(25)27-18(3,4)5/h10,12,15H,6-9,11H2,1-5H3,(H,23,24)
InChIKeyBQTCECHBRRXDTL-UHFFFAOYSA-N
XLogP3.62
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[3-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid (CID 156884972) is 2-[3-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[3-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[3-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid is CC(C)C(C(=O)O)c1cc(OCC2(F)CCN(C(=O)OC(C)(C)C)CC2)no1.
What is the InChIKey of 2-[3-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid?
The InChIKey is BQTCECHBRRXDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN2O6/c1-12(2)15(16(23)24)13-10-14(21-28-13)26-11-19(20)6-8-22(9-7-19)17(25)27-18(3,4)5/h10,12,15H,6-9,11H2,1-5H3,(H,23,24).
What are the key properties of 2-[3-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid?
2-[3-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid has a molecular weight of 400.45 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid is sourced from PubChem (CID 156884972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).