tert-butyl-[6-oxo-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamic acid

C16H19F3N2O3 — CID 77239680

IUPACtert-butyl-[6-oxo-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CNC(=O)CC1c1cc(F)c(F)cc1F
InChIInChI=1S/C16H19F3N2O3/c1-16(2,3)21(15(23)24)13-7-20-14(22)5-9(13)8-4-11(18)12(19)6-10(8)17/h4,6,9,13H,5,7H2,1-3H3,(H,20,22)(H,23,24)
InChIKeyLOZFDUCIYDUOGX-UHFFFAOYSA-N
MW344.33 g/mol
LogP2.85
Rot. Bonds2

About tert-butyl-[6-oxo-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamic acid

tert-butyl-[6-oxo-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamic acid (PubChem CID 77239680) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is tert-butyl-[6-oxo-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[6-oxo-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamic acid
PubChem CID77239680
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC Nametert-butyl-[6-oxo-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CNC(=O)CC1c1cc(F)c(F)cc1F
InChIInChI=1S/C16H19F3N2O3/c1-16(2,3)21(15(23)24)13-7-20-14(22)5-9(13)8-4-11(18)12(19)6-10(8)17/h4,6,9,13H,5,7H2,1-3H3,(H,20,22)(H,23,24)
InChIKeyLOZFDUCIYDUOGX-UHFFFAOYSA-N
XLogP2.85
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[6-oxo-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[6-oxo-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamic acid (CID 77239680) is tert-butyl-[6-oxo-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[6-oxo-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[6-oxo-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamic acid is CC(C)(C)N(C(=O)O)C1CNC(=O)CC1c1cc(F)c(F)cc1F.
What is the InChIKey of tert-butyl-[6-oxo-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamic acid?
The InChIKey is LOZFDUCIYDUOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c1-16(2,3)21(15(23)24)13-7-20-14(22)5-9(13)8-4-11(18)12(19)6-10(8)17/h4,6,9,13H,5,7H2,1-3H3,(H,20,22)(H,23,24).
What are the key properties of tert-butyl-[6-oxo-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamic acid?
tert-butyl-[6-oxo-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamic acid has a molecular weight of 344.33 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[6-oxo-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamic acid is sourced from PubChem (CID 77239680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).