tert-butyl 3-[(2-ethoxy-3-fluoro-4-pyridinyl)-hydroxymethyl]morpholine-4-carboxylate

C17H25FN2O5 — CID 114270358

IUPACtert-butyl 3-[(2-ethoxy-3-fluoro-4-pyridinyl)-hydroxymethyl]morpholine-4-carboxylate
SMILESCCOc1nccc(C(O)C2COCCN2C(=O)OC(C)(C)C)c1F
InChIInChI=1S/C17H25FN2O5/c1-5-24-15-13(18)11(6-7-19-15)14(21)12-10-23-9-8-20(12)16(22)25-17(2,3)4/h6-7,12,14,21H,5,8-10H2,1-4H3
InChIKeyXKZKCQSQYUVESR-UHFFFAOYSA-N
MW356.39 g/mol
LogP2.29
Rot. Bonds4

About tert-butyl 3-[(2-ethoxy-3-fluoro-4-pyridinyl)-hydroxymethyl]morpholine-4-carboxylate

tert-butyl 3-[(2-ethoxy-3-fluoro-4-pyridinyl)-hydroxymethyl]morpholine-4-carboxylate (PubChem CID 114270358) has the molecular formula C17H25FN2O5 and a molecular weight of 356.39 g/mol. Its IUPAC name is tert-butyl 3-[(2-ethoxy-3-fluoro-4-pyridinyl)-hydroxymethyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-ethoxy-3-fluoro-4-pyridinyl)-hydroxymethyl]morpholine-4-carboxylate
PubChem CID114270358
Molecular FormulaC17H25FN2O5
Molecular Weight356.39 g/mol
Exact Mass356.17
IUPAC Nametert-butyl 3-[(2-ethoxy-3-fluoro-4-pyridinyl)-hydroxymethyl]morpholine-4-carboxylate
SMILESCCOc1nccc(C(O)C2COCCN2C(=O)OC(C)(C)C)c1F
InChIInChI=1S/C17H25FN2O5/c1-5-24-15-13(18)11(6-7-19-15)14(21)12-10-23-9-8-20(12)16(22)25-17(2,3)4/h6-7,12,14,21H,5,8-10H2,1-4H3
InChIKeyXKZKCQSQYUVESR-UHFFFAOYSA-N
XLogP2.29
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[hydroxy(pyrazin-2-yl)methyl]morpholine-4-carboxylate
CID 103554275
tert-butyl 3-[(3,4-difluorophenyl)-hydroxymethyl]morpholine-4-carboxylate
CID 103554175
tert-butyl 3-[(3-fluoro-4-methylphenyl)-hydroxymethyl]morpholine-4-carboxylate
CID 107128657
tert-butyl 3-(1-ethoxy-1,3-dioxobutan-2-yl)morpholine-4-carboxylate
CID 178201481
tert-butyl 3-(1-hydroxyheptyl)morpholine-4-carboxylate
CID 103554147
(2S)-2-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]acetic acid
CID 66845289
tert-butyl 3-(2-ethylpyrazole-3-carbonyl)morpholine-4-carboxylate
CID 103554047
tert-butyl 3-[(2-ethylcyclohexyl)-hydroxymethyl]morpholine-4-carboxylate
CID 103554180
tert-butyl 3-[1-amino-2-(4-methylphenyl)ethyl]morpholine-4-carboxylate
CID 103554425
tert-butyl 3-(1-propylimidazole-2-carbonyl)morpholine-4-carboxylate
CID 103554048
tert-butyl 3-[amino(pyridin-3-yl)methyl]morpholine-4-carboxylate
CID 103554531
tert-butyl 3-[1-hydroxy-2-(1-methyltriazol-4-yl)ethyl]morpholine-4-carboxylate
CID 107048261

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-ethoxy-3-fluoro-4-pyridinyl)-hydroxymethyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-[(2-ethoxy-3-fluoro-4-pyridinyl)-hydroxymethyl]morpholine-4-carboxylate (CID 114270358) is tert-butyl 3-[(2-ethoxy-3-fluoro-4-pyridinyl)-hydroxymethyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-ethoxy-3-fluoro-4-pyridinyl)-hydroxymethyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-ethoxy-3-fluoro-4-pyridinyl)-hydroxymethyl]morpholine-4-carboxylate is CCOc1nccc(C(O)C2COCCN2C(=O)OC(C)(C)C)c1F.
What is the InChIKey of tert-butyl 3-[(2-ethoxy-3-fluoro-4-pyridinyl)-hydroxymethyl]morpholine-4-carboxylate?
The InChIKey is XKZKCQSQYUVESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O5/c1-5-24-15-13(18)11(6-7-19-15)14(21)12-10-23-9-8-20(12)16(22)25-17(2,3)4/h6-7,12,14,21H,5,8-10H2,1-4H3.
What are the key properties of tert-butyl 3-[(2-ethoxy-3-fluoro-4-pyridinyl)-hydroxymethyl]morpholine-4-carboxylate?
tert-butyl 3-[(2-ethoxy-3-fluoro-4-pyridinyl)-hydroxymethyl]morpholine-4-carboxylate has a molecular weight of 356.39 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-ethoxy-3-fluoro-4-pyridinyl)-hydroxymethyl]morpholine-4-carboxylate is sourced from PubChem (CID 114270358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).