tert-butyl 3-butanoylpiperidine-1-carboxylate;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;2,2,2-trifluoroethanamine

C28H52F3N3O7 — CID 161331076

IUPACtert-butyl 3-butanoylpiperidine-1-carboxylate;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;2,2,2-trifluoroethanamine
SMILESC.CC(C)(C)OC(=O)N1CCCC(C(=O)O)C1.CCCC(=O)C1CCCN(C(=O)OC(C)(C)C)C1.NCC(F)(F)F
InChIInChI=1S/C14H25NO3.C11H19NO4.C2H4F3N.CH4/c1-5-7-12(16)11-8-6-9-15(10-11)13(17)18-14(2,3)4;1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14;3-2(4,5)1-6;/h11H,5-10H2,1-4H3;8H,4-7H2,1-3H3,(H,13,14);1,6H2;1H4
InChIKeyVLKRHUVFIPNSTJ-UHFFFAOYSA-N
MW599.73 g/mol
LogP5.86
Rot. Bonds4

About tert-butyl 3-butanoylpiperidine-1-carboxylate;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;2,2,2-trifluoroethanamine

tert-butyl 3-butanoylpiperidine-1-carboxylate;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;2,2,2-trifluoroethanamine (PubChem CID 161331076) has the molecular formula C28H52F3N3O7 and a molecular weight of 599.73 g/mol. Its IUPAC name is tert-butyl 3-butanoylpiperidine-1-carboxylate;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;2,2,2-trifluoroethanamine.

Molecular Properties

Compound Nametert-butyl 3-butanoylpiperidine-1-carboxylate;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;2,2,2-trifluoroethanamine
PubChem CID161331076
Molecular FormulaC28H52F3N3O7
Molecular Weight599.73 g/mol
Exact Mass599.38
IUPAC Nametert-butyl 3-butanoylpiperidine-1-carboxylate;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;2,2,2-trifluoroethanamine
SMILESC.CC(C)(C)OC(=O)N1CCCC(C(=O)O)C1.CCCC(=O)C1CCCN(C(=O)OC(C)(C)C)C1.NCC(F)(F)F
InChIInChI=1S/C14H25NO3.C11H19NO4.C2H4F3N.CH4/c1-5-7-12(16)11-8-6-9-15(10-11)13(17)18-14(2,3)4;1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14;3-2(4,5)1-6;/h11H,5-10H2,1-4H3;8H,4-7H2,1-3H3,(H,13,14);1,6H2;1H4
InChIKeyVLKRHUVFIPNSTJ-UHFFFAOYSA-N
XLogP5.86
TPSA139.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.73
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-butanoylpiperidine-1-carboxylate;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;2,2,2-trifluoroethanamine?
The IUPAC name of tert-butyl 3-butanoylpiperidine-1-carboxylate;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;2,2,2-trifluoroethanamine (CID 161331076) is tert-butyl 3-butanoylpiperidine-1-carboxylate;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;2,2,2-trifluoroethanamine.
What is the SMILES notation for tert-butyl 3-butanoylpiperidine-1-carboxylate;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;2,2,2-trifluoroethanamine?
The canonical SMILES for tert-butyl 3-butanoylpiperidine-1-carboxylate;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;2,2,2-trifluoroethanamine is C.CC(C)(C)OC(=O)N1CCCC(C(=O)O)C1.CCCC(=O)C1CCCN(C(=O)OC(C)(C)C)C1.NCC(F)(F)F.
What is the InChIKey of tert-butyl 3-butanoylpiperidine-1-carboxylate;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;2,2,2-trifluoroethanamine?
The InChIKey is VLKRHUVFIPNSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3.C11H19NO4.C2H4F3N.CH4/c1-5-7-12(16)11-8-6-9-15(10-11)13(17)18-14(2,3)4;1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14;3-2(4,5)1-6;/h11H,5-10H2,1-4H3;8H,4-7H2,1-3H3,(H,13,14);1,6H2;1H4.
What are the key properties of tert-butyl 3-butanoylpiperidine-1-carboxylate;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;2,2,2-trifluoroethanamine?
tert-butyl 3-butanoylpiperidine-1-carboxylate;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;2,2,2-trifluoroethanamine has a molecular weight of 599.73 g/mol, XLogP of 5.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-butanoylpiperidine-1-carboxylate;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;2,2,2-trifluoroethanamine is sourced from PubChem (CID 161331076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).