tert-butyl N-[(3R,4R)-6-oxo-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate

C16H19F3N2O3 — CID 45140694

IUPACtert-butyl N-[(3R,4R)-6-oxo-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CNC(=O)C[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C16H19F3N2O3/c1-16(2,3)24-15(23)21-13-7-20-14(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,21,23)/t9-,13+/m1/s1
InChIKeyXVLZNAHLOCVRAW-RNCFNFMXSA-N
MW344.33 g/mol
LogP2.60
Rot. Bonds2

About tert-butyl N-[(3R,4R)-6-oxo-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate

tert-butyl N-[(3R,4R)-6-oxo-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate (PubChem CID 45140694) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-6-oxo-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R)-6-oxo-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate
PubChem CID45140694
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC Nametert-butyl N-[(3R,4R)-6-oxo-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CNC(=O)C[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C16H19F3N2O3/c1-16(2,3)24-15(23)21-13-7-20-14(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,21,23)/t9-,13+/m1/s1
InChIKeyXVLZNAHLOCVRAW-RNCFNFMXSA-N
XLogP2.60
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-[(3R,4R)-6-oxo-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4R)-6-oxo-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate (CID 45140694) is tert-butyl N-[(3R,4R)-6-oxo-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4R)-6-oxo-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4R)-6-oxo-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CNC(=O)C[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of tert-butyl N-[(3R,4R)-6-oxo-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate?
The InChIKey is XVLZNAHLOCVRAW-RNCFNFMXSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c1-16(2,3)24-15(23)21-13-7-20-14(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,21,23)/t9-,13+/m1/s1.
What are the key properties of tert-butyl N-[(3R,4R)-6-oxo-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate?
tert-butyl N-[(3R,4R)-6-oxo-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate has a molecular weight of 344.33 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R)-6-oxo-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 45140694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).