tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate

C16H25F3N2O5 — CID 152631521

IUPACtert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)CN(C(=O)C(F)(F)F)[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H25F3N2O5/c1-5-25-12(22)10-21(13(23)16(17,18)19)11-7-6-8-20(9-11)14(24)26-15(2,3)4/h11H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyZDQCHZIUGYYVLS-NSHDSACASA-N
MW382.38 g/mol
LogP2.34
Rot. Bonds4

About tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate (PubChem CID 152631521) has the molecular formula C16H25F3N2O5 and a molecular weight of 382.38 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
PubChem CID152631521
Molecular FormulaC16H25F3N2O5
Molecular Weight382.38 g/mol
Exact Mass382.17
IUPAC Nametert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)CN(C(=O)C(F)(F)F)[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H25F3N2O5/c1-5-25-12(22)10-21(13(23)16(17,18)19)11-7-6-8-20(9-11)14(24)26-15(2,3)4/h11H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyZDQCHZIUGYYVLS-NSHDSACASA-N
XLogP2.34
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate 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 (3S)-3-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate (CID 152631521) is tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate is CCOC(=O)CN(C(=O)C(F)(F)F)[C@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
The InChIKey is ZDQCHZIUGYYVLS-NSHDSACASA-N. The full InChI is InChI=1S/C16H25F3N2O5/c1-5-25-12(22)10-21(13(23)16(17,18)19)11-7-6-8-20(9-11)14(24)26-15(2,3)4/h11H,5-10H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate has a molecular weight of 382.38 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 152631521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).