tert-butyl 3-acetamido-3-methylpiperidine-1-carboxylate;N-(3-methylpiperidin-3-yl)acetamide;2,2,2-trifluoroacetic acid

C23H41F3N4O6 — CID 175231854

IUPACtert-butyl 3-acetamido-3-methylpiperidine-1-carboxylate;N-(3-methylpiperidin-3-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)NC1(C)CCCN(C(=O)OC(C)(C)C)C1.CC(=O)NC1(C)CCCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H24N2O3.C8H16N2O.C2HF3O2/c1-10(16)14-13(5)7-6-8-15(9-13)11(17)18-12(2,3)4;1-7(11)10-8(2)4-3-5-9-6-8;3-2(4,5)1(6)7/h6-9H2,1-5H3,(H,14,16);9H,3-6H2,1-2H3,(H,10,11);(H,6,7)
InChIKeyVWOOFCQRLFTPOJ-UHFFFAOYSA-N
MW526.60 g/mol
LogP2.81
Rot. Bonds2

About tert-butyl 3-acetamido-3-methylpiperidine-1-carboxylate;N-(3-methylpiperidin-3-yl)acetamide;2,2,2-trifluoroacetic acid

tert-butyl 3-acetamido-3-methylpiperidine-1-carboxylate;N-(3-methylpiperidin-3-yl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 175231854) has the molecular formula C23H41F3N4O6 and a molecular weight of 526.60 g/mol. Its IUPAC name is tert-butyl 3-acetamido-3-methylpiperidine-1-carboxylate;N-(3-methylpiperidin-3-yl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 3-acetamido-3-methylpiperidine-1-carboxylate;N-(3-methylpiperidin-3-yl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID175231854
Molecular FormulaC23H41F3N4O6
Molecular Weight526.60 g/mol
Exact Mass526.30
IUPAC Nametert-butyl 3-acetamido-3-methylpiperidine-1-carboxylate;N-(3-methylpiperidin-3-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)NC1(C)CCCN(C(=O)OC(C)(C)C)C1.CC(=O)NC1(C)CCCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H24N2O3.C8H16N2O.C2HF3O2/c1-10(16)14-13(5)7-6-8-15(9-13)11(17)18-12(2,3)4;1-7(11)10-8(2)4-3-5-9-6-8;3-2(4,5)1(6)7/h6-9H2,1-5H3,(H,14,16);9H,3-6H2,1-2H3,(H,10,11);(H,6,7)
InChIKeyVWOOFCQRLFTPOJ-UHFFFAOYSA-N
XLogP2.81
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.60
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-acetamido-3-methylpiperidine-1-carboxylate;N-(3-methylpiperidin-3-yl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 3-acetamido-3-methylpiperidine-1-carboxylate;N-(3-methylpiperidin-3-yl)acetamide;2,2,2-trifluoroacetic acid (CID 175231854) is tert-butyl 3-acetamido-3-methylpiperidine-1-carboxylate;N-(3-methylpiperidin-3-yl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 3-acetamido-3-methylpiperidine-1-carboxylate;N-(3-methylpiperidin-3-yl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 3-acetamido-3-methylpiperidine-1-carboxylate;N-(3-methylpiperidin-3-yl)acetamide;2,2,2-trifluoroacetic acid is CC(=O)NC1(C)CCCN(C(=O)OC(C)(C)C)C1.CC(=O)NC1(C)CCCNC1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 3-acetamido-3-methylpiperidine-1-carboxylate;N-(3-methylpiperidin-3-yl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is VWOOFCQRLFTPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3.C8H16N2O.C2HF3O2/c1-10(16)14-13(5)7-6-8-15(9-13)11(17)18-12(2,3)4;1-7(11)10-8(2)4-3-5-9-6-8;3-2(4,5)1(6)7/h6-9H2,1-5H3,(H,14,16);9H,3-6H2,1-2H3,(H,10,11);(H,6,7).
What are the key properties of tert-butyl 3-acetamido-3-methylpiperidine-1-carboxylate;N-(3-methylpiperidin-3-yl)acetamide;2,2,2-trifluoroacetic acid?
tert-butyl 3-acetamido-3-methylpiperidine-1-carboxylate;N-(3-methylpiperidin-3-yl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 526.60 g/mol, XLogP of 2.81, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-acetamido-3-methylpiperidine-1-carboxylate;N-(3-methylpiperidin-3-yl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175231854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).