tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate

C18H21Cl2F3N2O3 — CID 86631292

IUPACtert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC(=O)C(F)(F)F)[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C18H21Cl2F3N2O3/c1-17(2,3)28-16(27)25-7-6-14(24-15(26)18(21,22)23)11(9-25)10-4-5-12(19)13(20)8-10/h4-5,8,11,14H,6-7,9H2,1-3H3,(H,24,26)/t11-,14+/m0/s1
InChIKeyZOBGFLWNFYKRRG-SMDDNHRTSA-N
MW441.28 g/mol
LogP4.76
Rot. Bonds2

About tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate

tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate (PubChem CID 86631292) has the molecular formula C18H21Cl2F3N2O3 and a molecular weight of 441.28 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
PubChem CID86631292
Molecular FormulaC18H21Cl2F3N2O3
Molecular Weight441.28 g/mol
Exact Mass440.09
IUPAC Nametert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC(=O)C(F)(F)F)[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C18H21Cl2F3N2O3/c1-17(2,3)28-16(27)25-7-6-14(24-15(26)18(21,22)23)11(9-25)10-4-5-12(19)13(20)8-10/h4-5,8,11,14H,6-7,9H2,1-3H3,(H,24,26)/t11-,14+/m0/s1
InChIKeyZOBGFLWNFYKRRG-SMDDNHRTSA-N
XLogP4.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.28
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate (CID 86631292) is tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)C(F)(F)F)[C@H](c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
The InChIKey is ZOBGFLWNFYKRRG-SMDDNHRTSA-N. The full InChI is InChI=1S/C18H21Cl2F3N2O3/c1-17(2,3)28-16(27)25-7-6-14(24-15(26)18(21,22)23)11(9-25)10-4-5-12(19)13(20)8-10/h4-5,8,11,14H,6-7,9H2,1-3H3,(H,24,26)/t11-,14+/m0/s1.
What are the key properties of tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate has a molecular weight of 441.28 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 86631292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).