tert-butyl N-[(3S,4R)-4-ethyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate

C14H23F3N2O3 — CID 11209530

IUPACtert-butyl N-[(3S,4R)-4-ethyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate
SMILESCC[C@@H]1CCN(C(=O)C(F)(F)F)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H23F3N2O3/c1-5-9-6-7-19(11(20)14(15,16)17)8-10(9)18-12(21)22-13(2,3)4/h9-10H,5-8H2,1-4H3,(H,18,21)/t9-,10-/m1/s1
InChIKeyPZNWLJKJBIKOBK-NXEZZACHSA-N
MW324.34 g/mol
LogP2.70
Rot. Bonds2

About tert-butyl N-[(3S,4R)-4-ethyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate

tert-butyl N-[(3S,4R)-4-ethyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate (PubChem CID 11209530) has the molecular formula C14H23F3N2O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-4-ethyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R)-4-ethyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate
PubChem CID11209530
Molecular FormulaC14H23F3N2O3
Molecular Weight324.34 g/mol
Exact Mass324.17
IUPAC Nametert-butyl N-[(3S,4R)-4-ethyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate
SMILESCC[C@@H]1CCN(C(=O)C(F)(F)F)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H23F3N2O3/c1-5-9-6-7-19(11(20)14(15,16)17)8-10(9)18-12(21)22-13(2,3)4/h9-10H,5-8H2,1-4H3,(H,18,21)/t9-,10-/m1/s1
InChIKeyPZNWLJKJBIKOBK-NXEZZACHSA-N
XLogP2.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(3S,4R)-4-ethyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-4-ethyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R)-4-ethyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate (CID 11209530) is tert-butyl N-[(3S,4R)-4-ethyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R)-4-ethyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R)-4-ethyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate is CC[C@@H]1CCN(C(=O)C(F)(F)F)C[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4R)-4-ethyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate?
The InChIKey is PZNWLJKJBIKOBK-NXEZZACHSA-N. The full InChI is InChI=1S/C14H23F3N2O3/c1-5-9-6-7-19(11(20)14(15,16)17)8-10(9)18-12(21)22-13(2,3)4/h9-10H,5-8H2,1-4H3,(H,18,21)/t9-,10-/m1/s1.
What are the key properties of tert-butyl N-[(3S,4R)-4-ethyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate?
tert-butyl N-[(3S,4R)-4-ethyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate has a molecular weight of 324.34 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R)-4-ethyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 11209530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).