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

C20H28F3N3O7 — CID 91504982

IUPACethyl 6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1ccc(N2CCOC(CNC(=O)OC(C)(C)C)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O5.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;3-2(4,5)1(6)7/h6-7,10,14H,5,8-9,11-12H2,1-4H3,(H,20,23);(H,6,7)
InChIKeyYWLIMHVNBHVURP-UHFFFAOYSA-N
MW479.45 g/mol
LogP2.62
Rot. Bonds5

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

ethyl 6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 91504982) has the molecular formula C20H28F3N3O7 and a molecular weight of 479.45 g/mol. Its IUPAC name is 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-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID91504982
Molecular FormulaC20H28F3N3O7
Molecular Weight479.45 g/mol
Exact Mass479.19
IUPAC Nameethyl 6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1ccc(N2CCOC(CNC(=O)OC(C)(C)C)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O5.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;3-2(4,5)1(6)7/h6-7,10,14H,5,8-9,11-12H2,1-4H3,(H,20,23);(H,6,7)
InChIKeyYWLIMHVNBHVURP-UHFFFAOYSA-N
XLogP2.62
TPSA127.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.45
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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

Morniflumate
CID 72106
[2-Oxo-2-(prop-2-enylamino)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
CID 2544910
6-[(2-Methoxyethyl)amino]pyridine-3-carboxylic acid
CID 28400019
6-Morpholinonicotinic Acid
CID 2776460
2-(Morpholin-4-yl)pyridine-3-carboxylic acid
CID 2776568
3-Methyl-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-5'-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide
CID 644480
3,4,5,6-Tetrahydro-2H-[1,2']bipyridinyl-5'-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide
CID 649988
[2-(Butan-2-ylamino)-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
CID 4780591
6-{[(Oxolan-2-yl)methyl]amino}pyridine-3-carboxylic acid
CID 43187366
6-[4-(4-Propan-2-ylpiperazine-1-carbonyl)oxypiperidin-1-yl]pyridine-3-carboxylic acid
CID 71522268
[1-(5-Methoxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate
CID 89487618
[1-(5-Methoxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89487843

Frequently Asked Questions

What is the IUPAC name of 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-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid (CID 91504982) is 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-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 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(CNC(=O)OC(C)(C)C)C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is YWLIMHVNBHVURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5.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;3-2(4,5)1(6)7/h6-7,10,14H,5,8-9,11-12H2,1-4H3,(H,20,23);(H,6,7).
What are the key properties of ethyl 6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid?
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 479.45 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 91504982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).