tert-butyl 3-[[6-(3-formylphenyl)-2-pyridinyl]oxymethyl]morpholine-4-carboxylate

C22H26N2O5 — CID 121284151

IUPACtert-butyl 3-[[6-(3-formylphenyl)-2-pyridinyl]oxymethyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC1COc1cccc(-c2cccc(C=O)c2)n1
InChIInChI=1S/C22H26N2O5/c1-22(2,3)29-21(26)24-10-11-27-14-18(24)15-28-20-9-5-8-19(23-20)17-7-4-6-16(12-17)13-25/h4-9,12-13,18H,10-11,14-15H2,1-3H3
InChIKeyHUJWVPFSJQHSCM-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.58
Rot. Bonds5

About tert-butyl 3-[[6-(3-formylphenyl)-2-pyridinyl]oxymethyl]morpholine-4-carboxylate

tert-butyl 3-[[6-(3-formylphenyl)-2-pyridinyl]oxymethyl]morpholine-4-carboxylate (PubChem CID 121284151) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is tert-butyl 3-[[6-(3-formylphenyl)-2-pyridinyl]oxymethyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[6-(3-formylphenyl)-2-pyridinyl]oxymethyl]morpholine-4-carboxylate
PubChem CID121284151
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Nametert-butyl 3-[[6-(3-formylphenyl)-2-pyridinyl]oxymethyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC1COc1cccc(-c2cccc(C=O)c2)n1
InChIInChI=1S/C22H26N2O5/c1-22(2,3)29-21(26)24-10-11-27-14-18(24)15-28-20-9-5-8-19(23-20)17-7-4-6-16(12-17)13-25/h4-9,12-13,18H,10-11,14-15H2,1-3H3
InChIKeyHUJWVPFSJQHSCM-UHFFFAOYSA-N
XLogP3.58
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,3S)-3-[[6-(3-formylphenyl)-2-pyridinyl]oxy]-2-methylpyrrolidine-1-carboxylate
CID 121284160
3-[6-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-2-pyridinyl]benzaldehyde
CID 121284214
tert-butyl 3-[[4-(aminomethyl)-3-pyridinyl]oxymethyl]morpholine-4-carboxylate
CID 166781673
tert-butyl (3S)-3-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 20648537
tert-butyl 3-[(3-pyridin-3-ylphenyl)methyl]morpholine-4-carboxylate
CID 118116680
tert-butyl (2R)-2-[(6-bromo-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 86329405
tert-butyl 3-[2-(4-methylphenyl)-2-oxoethyl]morpholine-4-carboxylate
CID 104855099
tert-butyl (3S)-3-ethylmorpholine-4-carboxylate
CID 135215862
tert-butyl 3-[(pyridin-2-ylmethylamino)methyl]morpholine-4-carboxylate
CID 107249690
tert-butyl 3-[2-(furan-2-yl)-2-oxoethyl]morpholine-4-carboxylate
CID 104624433
tert-butyl 3-[[(2-methylpyrimidin-4-yl)methylamino]methyl]morpholine-4-carboxylate
CID 107249731
tert-butyl (3S)-3-(aminomethyl)morpholine-4-carboxylate;hydrochloride
CID 84819306

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-(3-formylphenyl)-2-pyridinyl]oxymethyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-[[6-(3-formylphenyl)-2-pyridinyl]oxymethyl]morpholine-4-carboxylate (CID 121284151) is tert-butyl 3-[[6-(3-formylphenyl)-2-pyridinyl]oxymethyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[[6-(3-formylphenyl)-2-pyridinyl]oxymethyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-[[6-(3-formylphenyl)-2-pyridinyl]oxymethyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOCC1COc1cccc(-c2cccc(C=O)c2)n1.
What is the InChIKey of tert-butyl 3-[[6-(3-formylphenyl)-2-pyridinyl]oxymethyl]morpholine-4-carboxylate?
The InChIKey is HUJWVPFSJQHSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-22(2,3)29-21(26)24-10-11-27-14-18(24)15-28-20-9-5-8-19(23-20)17-7-4-6-16(12-17)13-25/h4-9,12-13,18H,10-11,14-15H2,1-3H3.
What are the key properties of tert-butyl 3-[[6-(3-formylphenyl)-2-pyridinyl]oxymethyl]morpholine-4-carboxylate?
tert-butyl 3-[[6-(3-formylphenyl)-2-pyridinyl]oxymethyl]morpholine-4-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-(3-formylphenyl)-2-pyridinyl]oxymethyl]morpholine-4-carboxylate is sourced from PubChem (CID 121284151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).