ethyl 6-[2-(aminomethyl)morpholin-4-yl]pyridine-3-carboxylate;ethyl 6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid

C33H47F3N6O10 — CID 158865232

IUPACethyl 6-[2-(aminomethyl)morpholin-4-yl]pyridine-3-carboxylate;ethyl 6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1ccc(N2CCOC(CN)C2)nc1.CCOC(=O)c1ccc(N2CCOC(CNC(=O)OC(C)(C)C)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O5.C13H19N3O3.C2HF3O2/c1-5-24-16(22)13-6-7-15(19-10-13)21-8-9-25-14(12-21)11-20-17(23)26-18(2,3)4;1-2-18-13(17)10-3-4-12(15-8-10)16-5-6-19-11(7-14)9-16;3-2(4,5)1(6)7/h6-7,10,14H,5,8-9,11-12H2,1-4H3,(H,20,23);3-4,8,11H,2,5-7,9,14H2,1H3;(H,6,7)
InChIKeyAEIFFZPHTYWANI-UHFFFAOYSA-N
MW744.76 g/mol
LogP3.04
Rot. Bonds9

About ethyl 6-[2-(aminomethyl)morpholin-4-yl]pyridine-3-carboxylate;ethyl 6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid

ethyl 6-[2-(aminomethyl)morpholin-4-yl]pyridine-3-carboxylate;ethyl 6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 158865232) has the molecular formula C33H47F3N6O10 and a molecular weight of 744.76 g/mol. Its IUPAC name is ethyl 6-[2-(aminomethyl)morpholin-4-yl]pyridine-3-carboxylate;ethyl 6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 6-[2-(aminomethyl)morpholin-4-yl]pyridine-3-carboxylate;ethyl 6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID158865232
Molecular FormulaC33H47F3N6O10
Molecular Weight744.76 g/mol
Exact Mass744.33
IUPAC Nameethyl 6-[2-(aminomethyl)morpholin-4-yl]pyridine-3-carboxylate;ethyl 6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1ccc(N2CCOC(CN)C2)nc1.CCOC(=O)c1ccc(N2CCOC(CNC(=O)OC(C)(C)C)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O5.C13H19N3O3.C2HF3O2/c1-5-24-16(22)13-6-7-15(19-10-13)21-8-9-25-14(12-21)11-20-17(23)26-18(2,3)4;1-2-18-13(17)10-3-4-12(15-8-10)16-5-6-19-11(7-14)9-16;3-2(4,5)1(6)7/h6-7,10,14H,5,8-9,11-12H2,1-4H3,(H,20,23);3-4,8,11H,2,5-7,9,14H2,1H3;(H,6,7)
InChIKeyAEIFFZPHTYWANI-UHFFFAOYSA-N
XLogP3.04
TPSA204.97 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.76
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 6-[2-(aminomethyl)morpholin-4-yl]pyridine-3-carboxylate;ethyl 6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

[1-(5-Methoxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89487843
[1-(5-Ethoxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89487897
[1-(3-Methoxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89487933
[1-(5-Propan-2-yloxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 90351228
US10730850, Example 1.092
CID 146028335
Methyl 2-[3-hydroxy-4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate
CID 118263630
3-Pyridinecarboxylic acid, 1-((1,3,3a,4,7,7a-hexahydro-1,3-dioxo-2H-isoindol-2-yl)methyl)-2-(4-(2-pyridinyl)-1-piperazinyl)ethyl ester, (Z)-2-butenedioate (1:1)
CID 6448273
Methyl 6-[2-(trifluoromethyl)morpholin-4-yl]nicotinate
CID 56868010
Methyl 2-[3-hydroxy-4-(oxan-4-ylamino)piperidin-1-yl]pyridine-3-carboxylate
CID 118263632
tert-butyl 6-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]pyridine-3-carboxylate
CID 57245061
Ethyl 6-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]-4-morpholin-4-ylpyridine-3-carboxylate
CID 67267927
6-(1-tert-Butoxycarbonyl-piperidin-4-ylamino)-4-trifluoromethyl-nicotinic acid methyl ester
CID 67398791

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-(aminomethyl)morpholin-4-yl]pyridine-3-carboxylate;ethyl 6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 6-[2-(aminomethyl)morpholin-4-yl]pyridine-3-carboxylate;ethyl 6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid (CID 158865232) is ethyl 6-[2-(aminomethyl)morpholin-4-yl]pyridine-3-carboxylate;ethyl 6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 6-[2-(aminomethyl)morpholin-4-yl]pyridine-3-carboxylate;ethyl 6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 6-[2-(aminomethyl)morpholin-4-yl]pyridine-3-carboxylate;ethyl 6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)c1ccc(N2CCOC(CN)C2)nc1.CCOC(=O)c1ccc(N2CCOC(CNC(=O)OC(C)(C)C)C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 6-[2-(aminomethyl)morpholin-4-yl]pyridine-3-carboxylate;ethyl 6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is AEIFFZPHTYWANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5.C13H19N3O3.C2HF3O2/c1-5-24-16(22)13-6-7-15(19-10-13)21-8-9-25-14(12-21)11-20-17(23)26-18(2,3)4;1-2-18-13(17)10-3-4-12(15-8-10)16-5-6-19-11(7-14)9-16;3-2(4,5)1(6)7/h6-7,10,14H,5,8-9,11-12H2,1-4H3,(H,20,23);3-4,8,11H,2,5-7,9,14H2,1H3;(H,6,7).
What are the key properties of ethyl 6-[2-(aminomethyl)morpholin-4-yl]pyridine-3-carboxylate;ethyl 6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid?
ethyl 6-[2-(aminomethyl)morpholin-4-yl]pyridine-3-carboxylate;ethyl 6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 744.76 g/mol, XLogP of 3.04, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-(aminomethyl)morpholin-4-yl]pyridine-3-carboxylate;ethyl 6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158865232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).