tert-butyl 2-(1-hydroxypyridin-1-ium-4-yl)morpholine-4-carboxylate

C14H21N2O4+ — CID 176950779

IUPACtert-butyl 2-(1-hydroxypyridin-1-ium-4-yl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(c2cc[n+](O)cc2)C1
InChIInChI=1S/C14H21N2O4/c1-14(2,3)20-13(17)15-8-9-19-12(10-15)11-4-6-16(18)7-5-11/h4-7,12,18H,8-10H2,1-3H3/q+1
InChIKeyLBXVPZLAVWYUDZ-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.52
Rot. Bonds1

About tert-butyl 2-(1-hydroxypyridin-1-ium-4-yl)morpholine-4-carboxylate

tert-butyl 2-(1-hydroxypyridin-1-ium-4-yl)morpholine-4-carboxylate (PubChem CID 176950779) has the molecular formula C14H21N2O4+ and a molecular weight of 281.33 g/mol. Its IUPAC name is tert-butyl 2-(1-hydroxypyridin-1-ium-4-yl)morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1-hydroxypyridin-1-ium-4-yl)morpholine-4-carboxylate
PubChem CID176950779
Molecular FormulaC14H21N2O4+
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC Nametert-butyl 2-(1-hydroxypyridin-1-ium-4-yl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(c2cc[n+](O)cc2)C1
InChIInChI=1S/C14H21N2O4/c1-14(2,3)20-13(17)15-8-9-19-12(10-15)11-4-6-16(18)7-5-11/h4-7,12,18H,8-10H2,1-3H3/q+1
InChIKeyLBXVPZLAVWYUDZ-UHFFFAOYSA-N
XLogP1.52
TPSA62.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-phenylmorpholine-4-carboxylate
CID 58315777
tert-butyl (2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylate
CID 124635561
tert-butyl (2R)-2-[4-(nitrosomethyl)phenyl]morpholine-4-carboxylate
CID 123673146
tert-butyl 2-pyridin-3-ylmorpholine-4-carboxylate
CID 16737894
tert-butyl 2-[4-(1-methylimidazol-2-yl)phenyl]morpholine-4-carboxylate
CID 58097888
tert-butyl 2-(4-fluoro-3-hydroxyphenyl)morpholine-4-carboxylate
CID 171653389
CID 90054409
CID 90054409
tert-butyl (2R)-2-(3-fluoro-5-hydroxyphenyl)morpholine-4-carboxylate
CID 171653169
tert-butyl 2-(4-aminophenyl)morpholine-4-carboxylate;tert-butyl 2-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 2-(4-aminophenyl)pyrrolidine-1-carboxylate
CID 160578774
tert-butyl (2S)-2-(6-amino-2-pyridinyl)morpholine-4-carboxylate
CID 129322939
tert-butyl 2-(2-aminopyrimidin-4-yl)morpholine-4-carboxylate
CID 172992087
tert-butyl (2R)-2-(4-deuterio-2-pyridinyl)morpholine-4-carboxylate
CID 176629684

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-hydroxypyridin-1-ium-4-yl)morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-(1-hydroxypyridin-1-ium-4-yl)morpholine-4-carboxylate (CID 176950779) is tert-butyl 2-(1-hydroxypyridin-1-ium-4-yl)morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-(1-hydroxypyridin-1-ium-4-yl)morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-(1-hydroxypyridin-1-ium-4-yl)morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC(c2cc[n+](O)cc2)C1.
What is the InChIKey of tert-butyl 2-(1-hydroxypyridin-1-ium-4-yl)morpholine-4-carboxylate?
The InChIKey is LBXVPZLAVWYUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N2O4/c1-14(2,3)20-13(17)15-8-9-19-12(10-15)11-4-6-16(18)7-5-11/h4-7,12,18H,8-10H2,1-3H3/q+1.
What are the key properties of tert-butyl 2-(1-hydroxypyridin-1-ium-4-yl)morpholine-4-carboxylate?
tert-butyl 2-(1-hydroxypyridin-1-ium-4-yl)morpholine-4-carboxylate has a molecular weight of 281.33 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-hydroxypyridin-1-ium-4-yl)morpholine-4-carboxylate is sourced from PubChem (CID 176950779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).