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

C16H20N2O3 — CID 56595566

IUPACtert-butyl (2S)-2-[(5-ethynyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
SMILESC#Cc1cncc(OC[C@@H]2CCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H20N2O3/c1-5-12-8-14(10-17-9-12)20-11-13-6-7-18(13)15(19)21-16(2,3)4/h1,8-10,13H,6-7,11H2,2-4H3/t13-/m0/s1
InChIKeyMMWUDCNLXDIVOI-ZDUSSCGKSA-N
MW288.35 g/mol
LogP2.45
Rot. Bonds3

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

tert-butyl (2S)-2-[(5-ethynyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate (PubChem CID 56595566) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(5-ethynyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(5-ethynyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
PubChem CID56595566
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Nametert-butyl (2S)-2-[(5-ethynyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
SMILESC#Cc1cncc(OC[C@@H]2CCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H20N2O3/c1-5-12-8-14(10-17-9-12)20-11-13-6-7-18(13)15(19)21-16(2,3)4/h1,8-10,13H,6-7,11H2,2-4H3/t13-/m0/s1
InChIKeyMMWUDCNLXDIVOI-ZDUSSCGKSA-N
XLogP2.45
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-nitro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 21345209
tert-butyl (2S)-2-[[5-[(1S,2R)-2-formylcyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 59371313
tert-butyl (2S)-2-[[5-(2-oxoethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 59371356
tert-butyl (2S)-2-[[5-[(2S)-2-(2-hydroxyethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 70879417
tert-butyl (2S)-2-[[5-(4-hydroxybut-2-enyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 91078811
tert-butyl (2R)-2-[(5-bromo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 15480236
tert-butyl 2-(phenoxymethyl)azetidine-1-carboxylate
CID 57454928
[(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]methanol;tert-butyl (2S)-2-[[5-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 159745918
tert-butyl (2S)-2-[[5-(3-aminophenyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 22872652
tert-butyl (2S)-2-[[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 70229857

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(5-ethynyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(5-ethynyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate (CID 56595566) is tert-butyl (2S)-2-[(5-ethynyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(5-ethynyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(5-ethynyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate is C#Cc1cncc(OC[C@@H]2CCN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (2S)-2-[(5-ethynyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate?
The InChIKey is MMWUDCNLXDIVOI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-5-12-8-14(10-17-9-12)20-11-13-6-7-18(13)15(19)21-16(2,3)4/h1,8-10,13H,6-7,11H2,2-4H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(5-ethynyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate?
tert-butyl (2S)-2-[(5-ethynyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(5-ethynyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 56595566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).