tert-butyl 6-(aminomethyl)pyridine-3-carboxylate;2,2,2-trifluoroacetic acid

C13H17F3N2O4 — CID 139026838

IUPACtert-butyl 6-(aminomethyl)pyridine-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)c1ccc(CN)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H16N2O2.C2HF3O2/c1-11(2,3)15-10(14)8-4-5-9(6-12)13-7-8;3-2(4,5)1(6)7/h4-5,7H,6,12H2,1-3H3;(H,6,7)
InChIKeyFHWZPOUNWZOFCL-UHFFFAOYSA-N
MW322.28 g/mol
LogP2.13
Rot. Bonds2

About tert-butyl 6-(aminomethyl)pyridine-3-carboxylate;2,2,2-trifluoroacetic acid

tert-butyl 6-(aminomethyl)pyridine-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 139026838) has the molecular formula C13H17F3N2O4 and a molecular weight of 322.28 g/mol. Its IUPAC name is tert-butyl 6-(aminomethyl)pyridine-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 6-(aminomethyl)pyridine-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID139026838
Molecular FormulaC13H17F3N2O4
Molecular Weight322.28 g/mol
Exact Mass322.11
IUPAC Nametert-butyl 6-(aminomethyl)pyridine-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)c1ccc(CN)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H16N2O2.C2HF3O2/c1-11(2,3)15-10(14)8-4-5-9(6-12)13-7-8;3-2(4,5)1(6)7/h4-5,7H,6,12H2,1-3H3;(H,6,7)
InChIKeyFHWZPOUNWZOFCL-UHFFFAOYSA-N
XLogP2.13
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 6-(4-hydroxybutyl)pyridine-3-carboxylate
CID 135261986
tert-butyl 6-fluoropyridine-3-carboxylate
CID 66756622
6-(aminomethyl)pyridine-3-carboxylic acid;dihydrochloride
CID 71741681
ethyl 6-(aminomethyl)pyridine-3-carboxylate;hydrochloride
CID 57360953
tert-butyl 2-(aminomethyl)pyridine-4-carboxylate
CID 114325005
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 2-amino-2-[6-(aminomethyl)-3-pyridinyl]acetate
CID 67463487
tert-butyl N-[[5-(N'-hydroxycarbamimidoyl)-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 145206858
methyl 4-[2-(aminomethyl)-4-pyridinyl]benzoate;2,2,2-trifluoroacetic acid
CID 70025544
tert-butyl 5-prop-1-en-2-ylpyridine-2-carboxylate
CID 156787267
tert-butyl N-(5-acetyl-2-pyridinyl)-N-(2,2,2-trifluoroethyl)carbamate
CID 167248602
methyl 6-(3-aminopropyl)pyridine-3-carboxylate
CID 57039015

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(aminomethyl)pyridine-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 6-(aminomethyl)pyridine-3-carboxylate;2,2,2-trifluoroacetic acid (CID 139026838) is tert-butyl 6-(aminomethyl)pyridine-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 6-(aminomethyl)pyridine-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 6-(aminomethyl)pyridine-3-carboxylate;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)c1ccc(CN)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 6-(aminomethyl)pyridine-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is FHWZPOUNWZOFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2.C2HF3O2/c1-11(2,3)15-10(14)8-4-5-9(6-12)13-7-8;3-2(4,5)1(6)7/h4-5,7H,6,12H2,1-3H3;(H,6,7).
What are the key properties of tert-butyl 6-(aminomethyl)pyridine-3-carboxylate;2,2,2-trifluoroacetic acid?
tert-butyl 6-(aminomethyl)pyridine-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 322.28 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(aminomethyl)pyridine-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139026838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).