tert-butyl (2S)-2-[[5-(2-oxoethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate

C16H22N2O4 — CID 59371356

IUPACtert-butyl (2S)-2-[[5-(2-oxoethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1COc1cncc(CC=O)c1
InChIInChI=1S/C16H22N2O4/c1-16(2,3)22-15(20)18-6-4-13(18)11-21-14-8-12(5-7-19)9-17-10-14/h7-10,13H,4-6,11H2,1-3H3/t13-/m0/s1
InChIKeyCRERTWNUBLSHJE-ZDUSSCGKSA-N
MW306.36 g/mol
LogP2.21
Rot. Bonds5

About tert-butyl (2S)-2-[[5-(2-oxoethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate

tert-butyl (2S)-2-[[5-(2-oxoethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate (PubChem CID 59371356) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-(2-oxoethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[5-(2-oxoethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
PubChem CID59371356
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Nametert-butyl (2S)-2-[[5-(2-oxoethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1COc1cncc(CC=O)c1
InChIInChI=1S/C16H22N2O4/c1-16(2,3)22-15(20)18-6-4-13(18)11-21-14-8-12(5-7-19)9-17-10-14/h7-10,13H,4-6,11H2,1-3H3/t13-/m0/s1
InChIKeyCRERTWNUBLSHJE-ZDUSSCGKSA-N
XLogP2.21
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[[5-(4-hydroxybut-2-enyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 91078811
tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 10574471
tert-butyl (2S)-2-[(5-chloro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 10780459
tert-butyl (2S)-2-[[5-[(1S,2R)-2-formylcyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 59371313
tert-butyl (2S)-2-[(5-ethynyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 56595566
tert-butyl (2S)-2-[(5-nitro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 21345209
tert-butyl (2S)-2-[[5-(3-fluoropropyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
CID 68826364
tert-butyl (2S)-2-[[5-[(E)-4-methoxy-4-oxobut-2-enyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;bis(tert-butyl (2S)-2-[[5-(2-oxoethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate);tert-butyl (2S)-2-[(5-prop-2-enyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;methane;methyl 2-(triphenyl-λ5-phosphanylidene)acetate
CID 158659437
tert-butyl (2R)-2-[(5-bromo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 15480236
tert-butyl (2S)-2-[[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 70229857
tert-butyl (2S)-2-[[5-[(2S)-2-(2-hydroxyethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 70879417
tert-butyl (2S)-2-[[5-(3-aminophenyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 22872652

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-(2-oxoethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[5-(2-oxoethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate (CID 59371356) is tert-butyl (2S)-2-[[5-(2-oxoethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[5-(2-oxoethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[5-(2-oxoethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]1COc1cncc(CC=O)c1.
What is the InChIKey of tert-butyl (2S)-2-[[5-(2-oxoethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?
The InChIKey is CRERTWNUBLSHJE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-16(2,3)22-15(20)18-6-4-13(18)11-21-14-8-12(5-7-19)9-17-10-14/h7-10,13H,4-6,11H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[5-(2-oxoethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?
tert-butyl (2S)-2-[[5-(2-oxoethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 306.36 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[5-(2-oxoethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 59371356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).