3-[[(5-tert-butyl-3-pyridinyl)methylamino]methyl]oxane-3-carboxylic acid;2,2,2-trifluoroacetic acid

C19H27F3N2O5 — CID 166263818

IUPAC3-[[(5-tert-butyl-3-pyridinyl)methylamino]methyl]oxane-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1cncc(CNCC2(C(=O)O)CCCOC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O3.C2HF3O2/c1-16(2,3)14-7-13(8-18-10-14)9-19-11-17(15(20)21)5-4-6-22-12-17;3-2(4,5)1(6)7/h7-8,10,19H,4-6,9,11-12H2,1-3H3,(H,20,21);(H,6,7)
InChIKeySWZFZCMPMBJBAV-UHFFFAOYSA-N
MW420.43 g/mol
LogP2.98
Rot. Bonds5

About 3-[[(5-tert-butyl-3-pyridinyl)methylamino]methyl]oxane-3-carboxylic acid;2,2,2-trifluoroacetic acid

3-[[(5-tert-butyl-3-pyridinyl)methylamino]methyl]oxane-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 166263818) has the molecular formula C19H27F3N2O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is 3-[[(5-tert-butyl-3-pyridinyl)methylamino]methyl]oxane-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[(5-tert-butyl-3-pyridinyl)methylamino]methyl]oxane-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID166263818
Molecular FormulaC19H27F3N2O5
Molecular Weight420.43 g/mol
Exact Mass420.19
IUPAC Name3-[[(5-tert-butyl-3-pyridinyl)methylamino]methyl]oxane-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1cncc(CNCC2(C(=O)O)CCCOC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O3.C2HF3O2/c1-16(2,3)14-7-13(8-18-10-14)9-19-11-17(15(20)21)5-4-6-22-12-17;3-2(4,5)1(6)7/h7-8,10,19H,4-6,9,11-12H2,1-3H3,(H,20,21);(H,6,7)
InChIKeySWZFZCMPMBJBAV-UHFFFAOYSA-N
XLogP2.98
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5-tert-butyl-3-pyridinyl)methylamino]methyl]oxane-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[(5-tert-butyl-3-pyridinyl)methylamino]methyl]oxane-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 166263818) is 3-[[(5-tert-butyl-3-pyridinyl)methylamino]methyl]oxane-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[(5-tert-butyl-3-pyridinyl)methylamino]methyl]oxane-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[(5-tert-butyl-3-pyridinyl)methylamino]methyl]oxane-3-carboxylic acid;2,2,2-trifluoroacetic acid is CC(C)(C)c1cncc(CNCC2(C(=O)O)CCCOC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[(5-tert-butyl-3-pyridinyl)methylamino]methyl]oxane-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SWZFZCMPMBJBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3.C2HF3O2/c1-16(2,3)14-7-13(8-18-10-14)9-19-11-17(15(20)21)5-4-6-22-12-17;3-2(4,5)1(6)7/h7-8,10,19H,4-6,9,11-12H2,1-3H3,(H,20,21);(H,6,7).
What are the key properties of 3-[[(5-tert-butyl-3-pyridinyl)methylamino]methyl]oxane-3-carboxylic acid;2,2,2-trifluoroacetic acid?
3-[[(5-tert-butyl-3-pyridinyl)methylamino]methyl]oxane-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 420.43 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-tert-butyl-3-pyridinyl)methylamino]methyl]oxane-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166263818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).