tert-butyl N-methyl-N-(2-piperidin-1-ylethyl)carbamate;N-methyl-2-piperidin-1-ylethanamine;2,2,2-trifluoroacetic acid

C23H45F3N4O4 — CID 160533765

IUPACtert-butyl N-methyl-N-(2-piperidin-1-ylethyl)carbamate;N-methyl-2-piperidin-1-ylethanamine;2,2,2-trifluoroacetic acid
SMILESCN(CCN1CCCCC1)C(=O)OC(C)(C)C.CNCCN1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H26N2O2.C8H18N2.C2HF3O2/c1-13(2,3)17-12(16)14(4)10-11-15-8-6-5-7-9-15;1-9-5-8-10-6-3-2-4-7-10;3-2(4,5)1(6)7/h5-11H2,1-4H3;9H,2-8H2,1H3;(H,6,7)
InChIKeySWNMQXQYHPYVKN-UHFFFAOYSA-N
MW498.63 g/mol
LogP3.66
Rot. Bonds6

About tert-butyl N-methyl-N-(2-piperidin-1-ylethyl)carbamate;N-methyl-2-piperidin-1-ylethanamine;2,2,2-trifluoroacetic acid

tert-butyl N-methyl-N-(2-piperidin-1-ylethyl)carbamate;N-methyl-2-piperidin-1-ylethanamine;2,2,2-trifluoroacetic acid (PubChem CID 160533765) has the molecular formula C23H45F3N4O4 and a molecular weight of 498.63 g/mol. Its IUPAC name is tert-butyl N-methyl-N-(2-piperidin-1-ylethyl)carbamate;N-methyl-2-piperidin-1-ylethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl N-methyl-N-(2-piperidin-1-ylethyl)carbamate;N-methyl-2-piperidin-1-ylethanamine;2,2,2-trifluoroacetic acid
PubChem CID160533765
Molecular FormulaC23H45F3N4O4
Molecular Weight498.63 g/mol
Exact Mass498.34
IUPAC Nametert-butyl N-methyl-N-(2-piperidin-1-ylethyl)carbamate;N-methyl-2-piperidin-1-ylethanamine;2,2,2-trifluoroacetic acid
SMILESCN(CCN1CCCCC1)C(=O)OC(C)(C)C.CNCCN1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H26N2O2.C8H18N2.C2HF3O2/c1-13(2,3)17-12(16)14(4)10-11-15-8-6-5-7-9-15;1-9-5-8-10-6-3-2-4-7-10;3-2(4,5)1(6)7/h5-11H2,1-4H3;9H,2-8H2,1H3;(H,6,7)
InChIKeySWNMQXQYHPYVKN-UHFFFAOYSA-N
XLogP3.66
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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tert-butyl N-methyl-N-(2-piperidin-1-ylethyl)carbamate;tert-butyl N-(2-piperidin-1-ylethyl)carbamate;N-methyl-2-piperidin-1-ylethanamine;2-piperidin-1-ylethanamine;2,2,2-trifluoroacetic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-(2-piperidin-1-ylethyl)carbamate;N-methyl-2-piperidin-1-ylethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl N-methyl-N-(2-piperidin-1-ylethyl)carbamate;N-methyl-2-piperidin-1-ylethanamine;2,2,2-trifluoroacetic acid (CID 160533765) is tert-butyl N-methyl-N-(2-piperidin-1-ylethyl)carbamate;N-methyl-2-piperidin-1-ylethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl N-methyl-N-(2-piperidin-1-ylethyl)carbamate;N-methyl-2-piperidin-1-ylethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl N-methyl-N-(2-piperidin-1-ylethyl)carbamate;N-methyl-2-piperidin-1-ylethanamine;2,2,2-trifluoroacetic acid is CN(CCN1CCCCC1)C(=O)OC(C)(C)C.CNCCN1CCCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl N-methyl-N-(2-piperidin-1-ylethyl)carbamate;N-methyl-2-piperidin-1-ylethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is SWNMQXQYHPYVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2.C8H18N2.C2HF3O2/c1-13(2,3)17-12(16)14(4)10-11-15-8-6-5-7-9-15;1-9-5-8-10-6-3-2-4-7-10;3-2(4,5)1(6)7/h5-11H2,1-4H3;9H,2-8H2,1H3;(H,6,7).
What are the key properties of tert-butyl N-methyl-N-(2-piperidin-1-ylethyl)carbamate;N-methyl-2-piperidin-1-ylethanamine;2,2,2-trifluoroacetic acid?
tert-butyl N-methyl-N-(2-piperidin-1-ylethyl)carbamate;N-methyl-2-piperidin-1-ylethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 498.63 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-(2-piperidin-1-ylethyl)carbamate;N-methyl-2-piperidin-1-ylethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160533765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).