tert-butyl 3-(2-acetamidoethyl)-3-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate

C16H26F3N3O4 — CID 130408252

IUPACtert-butyl 3-(2-acetamidoethyl)-3-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
SMILESCC(=O)NCCC1(NC(=O)C(F)(F)F)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H26F3N3O4/c1-11(23)20-8-7-15(21-12(24)16(17,18)19)6-5-9-22(10-15)13(25)26-14(2,3)4/h5-10H2,1-4H3,(H,20,23)(H,21,24)
InChIKeyGXENYZWZNZZBCA-UHFFFAOYSA-N
MW381.40 g/mol
LogP1.96
Rot. Bonds4

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

tert-butyl 3-(2-acetamidoethyl)-3-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate (PubChem CID 130408252) has the molecular formula C16H26F3N3O4 and a molecular weight of 381.40 g/mol. Its IUPAC name is tert-butyl 3-(2-acetamidoethyl)-3-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-acetamidoethyl)-3-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
PubChem CID130408252
Molecular FormulaC16H26F3N3O4
Molecular Weight381.40 g/mol
Exact Mass381.19
IUPAC Nametert-butyl 3-(2-acetamidoethyl)-3-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
SMILESCC(=O)NCCC1(NC(=O)C(F)(F)F)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H26F3N3O4/c1-11(23)20-8-7-15(21-12(24)16(17,18)19)6-5-9-22(10-15)13(25)26-14(2,3)4/h5-10H2,1-4H3,(H,20,23)(H,21,24)
InChIKeyGXENYZWZNZZBCA-UHFFFAOYSA-N
XLogP1.96
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-acetamidoethyl)-3-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-acetamidoethyl)-3-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate (CID 130408252) is tert-butyl 3-(2-acetamidoethyl)-3-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-acetamidoethyl)-3-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-acetamidoethyl)-3-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate is CC(=O)NCCC1(NC(=O)C(F)(F)F)CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(2-acetamidoethyl)-3-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
The InChIKey is GXENYZWZNZZBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3N3O4/c1-11(23)20-8-7-15(21-12(24)16(17,18)19)6-5-9-22(10-15)13(25)26-14(2,3)4/h5-10H2,1-4H3,(H,20,23)(H,21,24).
What are the key properties of tert-butyl 3-(2-acetamidoethyl)-3-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
tert-butyl 3-(2-acetamidoethyl)-3-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate has a molecular weight of 381.40 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-acetamidoethyl)-3-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 130408252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).