4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

C14H18F6N2O5 — CID 156692214

IUPAC4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)C(=O)N1CC(F)(F)C(F)(F)C(F)(F)C1
InChIInChI=1S/C14H18F6N2O5/c1-11(2,3)27-10(26)21-7(4-8(23)24)9(25)22-5-12(15,16)14(19,20)13(17,18)6-22/h7H,4-6H2,1-3H3,(H,21,26)(H,23,24)
InChIKeyCLODDHNWBYAMBL-UHFFFAOYSA-N
MW408.30 g/mol
LogP2.10
Rot. Bonds4

About 4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (PubChem CID 156692214) has the molecular formula C14H18F6N2O5 and a molecular weight of 408.30 g/mol. Its IUPAC name is 4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
PubChem CID156692214
Molecular FormulaC14H18F6N2O5
Molecular Weight408.30 g/mol
Exact Mass408.11
IUPAC Name4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)C(=O)N1CC(F)(F)C(F)(F)C(F)(F)C1
InChIInChI=1S/C14H18F6N2O5/c1-11(2,3)27-10(26)21-7(4-8(23)24)9(25)22-5-12(15,16)14(19,20)13(17,18)6-22/h7H,4-6H2,1-3H3,(H,21,26)(H,23,24)
InChIKeyCLODDHNWBYAMBL-UHFFFAOYSA-N
XLogP2.10
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The IUPAC name of 4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (CID 156692214) is 4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is CC(C)(C)OC(=O)NC(CC(=O)O)C(=O)N1CC(F)(F)C(F)(F)C(F)(F)C1.
What is the InChIKey of 4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The InChIKey is CLODDHNWBYAMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F6N2O5/c1-11(2,3)27-10(26)21-7(4-8(23)24)9(25)22-5-12(15,16)14(19,20)13(17,18)6-22/h7H,4-6H2,1-3H3,(H,21,26)(H,23,24).
What are the key properties of 4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid has a molecular weight of 408.30 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 156692214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).