tert-butyl N-[[5-fluoro-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methyl]carbamate

C13H20F4N2O3 — CID 139448394

IUPACtert-butyl N-[[5-fluoro-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(F)CN1C(=O)C(F)(F)F
InChIInChI=1S/C13H20F4N2O3/c1-12(2,3)22-11(21)18-6-9-5-4-8(14)7-19(9)10(20)13(15,16)17/h8-9H,4-7H2,1-3H3,(H,18,21)
InChIKeyPGORVVLZPOXYJU-UHFFFAOYSA-N
MW328.31 g/mol
LogP2.40
Rot. Bonds2

About tert-butyl N-[[5-fluoro-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methyl]carbamate

tert-butyl N-[[5-fluoro-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methyl]carbamate (PubChem CID 139448394) has the molecular formula C13H20F4N2O3 and a molecular weight of 328.31 g/mol. Its IUPAC name is tert-butyl N-[[5-fluoro-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-fluoro-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methyl]carbamate
PubChem CID139448394
Molecular FormulaC13H20F4N2O3
Molecular Weight328.31 g/mol
Exact Mass328.14
IUPAC Nametert-butyl N-[[5-fluoro-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(F)CN1C(=O)C(F)(F)F
InChIInChI=1S/C13H20F4N2O3/c1-12(2,3)22-11(21)18-6-9-5-4-8(14)7-19(9)10(20)13(15,16)17/h8-9H,4-7H2,1-3H3,(H,18,21)
InChIKeyPGORVVLZPOXYJU-UHFFFAOYSA-N
XLogP2.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[[5-fluoro-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R,5R)-5-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1-carboxylate
CID 134827916
tert-butyl N-[(6-fluoro-1-methylazepan-4-yl)methyl]carbamate
CID 91578087
tert-butyl N-[[(1R,2R)-2-fluorocyclopropyl]methyl]carbamate
CID 178194635
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 135331197
tert-butyl N-[3-oxo-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919197
tert-butyl N-[(1-acetyl-5,6-dimethylpiperidin-2-yl)methyl]carbamate
CID 126829008
tert-butyl N-[(3-bromo-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate
CID 155006549
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
tert-butyl N-[(1-methylpiperidin-2-yl)methyl]carbamate
CID 62196160
tert-butyl N-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]carbamate
CID 118016875
tert-butyl N-[[(2S)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]carbamate
CID 122525492

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-fluoro-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-fluoro-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methyl]carbamate (CID 139448394) is tert-butyl N-[[5-fluoro-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-fluoro-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-fluoro-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCC(F)CN1C(=O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[[5-fluoro-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methyl]carbamate?
The InChIKey is PGORVVLZPOXYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F4N2O3/c1-12(2,3)22-11(21)18-6-9-5-4-8(14)7-19(9)10(20)13(15,16)17/h8-9H,4-7H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl N-[[5-fluoro-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methyl]carbamate?
tert-butyl N-[[5-fluoro-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methyl]carbamate has a molecular weight of 328.31 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-fluoro-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methyl]carbamate is sourced from PubChem (CID 139448394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).