tert-butyl (3R)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoro-N-[[(3S)-piperidin-3-yl]methyl]acetamide;hydrochloride

C21H35ClF6N4O4 — CID 157130990

About tert-butyl (3R)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoro-N-[[(3S)-piperidin-3-yl]methyl]acetamide;hydrochloride

tert-butyl (3R)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoro-N-[[(3S)-piperidin-3-yl]methyl]acetamide;hydrochloride (PubChem CID 157130990) has the molecular formula C21H35ClF6N4O4 and a molecular weight of 556.98 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoro-N-[[(3S)-piperidin-3-yl]methyl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoro-N-[[(3S)-piperidin-3-yl]methyl]acetamide;hydrochloride
• PubChem CID: 157130990
• Molecular Formula: C21H35ClF6N4O4
• Molecular Weight: 556.98 g/mol
• Exact Mass: 556.23
• IUPAC Name: tert-butyl (3R)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoro-N-[[(3S)-piperidin-3-yl]methyl]acetamide;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H](CNC(=O)C(F)(F)F)C1.Cl.O=C(NC[C@H]1CCCNC1)C(F)(F)F
• InChI: InChI=1S/C13H21F3N2O3.C8H13F3N2O.ClH/c1-12(2,3)21-11(20)18-6-4-5-9(8-18)7-17-10(19)13(14,15)16;9-8(10,11)7(14)13-5-6-2-1-3-12-4-6;/h9H,4-8H2,1-3H3,(H,17,19);6,12H,1-5H2,(H,13,14);1H/t9-;6-;/m10./s1
• InChIKey: MZOCACQFHLWPCS-IAKSEKTOSA-N
• XLogP: 3.40
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.98
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoro-N-[[(3S)-piperidin-3-yl]methyl]acetamide;hydrochloride?

The IUPAC name of tert-butyl (3R)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoro-N-[[(3S)-piperidin-3-yl]methyl]acetamide;hydrochloride (CID 157130990) is tert-butyl (3R)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoro-N-[[(3S)-piperidin-3-yl]methyl]acetamide;hydrochloride.

What is the SMILES notation for tert-butyl (3R)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoro-N-[[(3S)-piperidin-3-yl]methyl]acetamide;hydrochloride?

The canonical SMILES for tert-butyl (3R)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoro-N-[[(3S)-piperidin-3-yl]methyl]acetamide;hydrochloride is CC(C)(C)OC(=O)N1CCC[C@H](CNC(=O)C(F)(F)F)C1.Cl.O=C(NC[C@H]1CCCNC1)C(F)(F)F.

What is the InChIKey of tert-butyl (3R)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoro-N-[[(3S)-piperidin-3-yl]methyl]acetamide;hydrochloride?

The InChIKey is MZOCACQFHLWPCS-IAKSEKTOSA-N. The full InChI is InChI=1S/C13H21F3N2O3.C8H13F3N2O.ClH/c1-12(2,3)21-11(20)18-6-4-5-9(8-18)7-17-10(19)13(14,15)16;9-8(10,11)7(14)13-5-6-2-1-3-12-4-6;/h9H,4-8H2,1-3H3,(H,17,19);6,12H,1-5H2,(H,13,14);1H/t9-;6-;/m10./s1.

What are the key properties of tert-butyl (3R)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoro-N-[[(3S)-piperidin-3-yl]methyl]acetamide;hydrochloride?

tert-butyl (3R)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoro-N-[[(3S)-piperidin-3-yl]methyl]acetamide;hydrochloride has a molecular weight of 556.98 g/mol, XLogP of 3.40, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoro-N-[[(3S)-piperidin-3-yl]methyl]acetamide;hydrochloride is sourced from PubChem (CID 157130990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).