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

C18H24N2O4 — CID 59371313

IUPACtert-butyl (2S)-2-[[5-[(1S,2R)-2-formylcyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1COc1cncc([C@H]2C[C@H]2C=O)c1
InChIInChI=1S/C18H24N2O4/c1-18(2,3)24-17(22)20-5-4-14(20)11-23-15-6-12(8-19-9-15)16-7-13(16)10-21/h6,8-10,13-14,16H,4-5,7,11H2,1-3H3/t13-,14-,16+/m0/s1
InChIKeyHZLQPJIHNPJRFS-OFQRWUPVSA-N
MW332.40 g/mol
LogP2.77
Rot. Bonds5

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

tert-butyl (2S)-2-[[5-[(1S,2R)-2-formylcyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate (PubChem CID 59371313) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-[(1S,2R)-2-formylcyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[5-[(1S,2R)-2-formylcyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
PubChem CID59371313
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Nametert-butyl (2S)-2-[[5-[(1S,2R)-2-formylcyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1COc1cncc([C@H]2C[C@H]2C=O)c1
InChIInChI=1S/C18H24N2O4/c1-18(2,3)24-17(22)20-5-4-14(20)11-23-15-6-12(8-19-9-15)16-7-13(16)10-21/h6,8-10,13-14,16H,4-5,7,11H2,1-3H3/t13-,14-,16+/m0/s1
InChIKeyHZLQPJIHNPJRFS-OFQRWUPVSA-N
XLogP2.77
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[[5-[(1S,2R)-2-formylcyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[[5-[(2S)-2-(2-hydroxyethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 70879417
tert-butyl (2S)-2-[(5-chloro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 10780459
tert-butyl (2S)-2-[[5-(2-oxoethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 59371356
tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 10574471
tert-butyl (2S)-2-[(5-ethynyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 56595566
[(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-nitro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 21345209
tert-butyl (2S)-2-[[5-(4-hydroxybut-2-enyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 91078811
3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2S)-2-(phenoxymethyl)cyclopropyl]pyridine;tert-butyl (2S)-2-[[5-[(1S,2S)-2-(phenoxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;methane
CID 160670184
tert-butyl (2S)-2-[[5-[(1R)-2-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 59371337
tert-butyl (2R)-2-[(5-bromo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 15480236
2-chloro-5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]methoxy]pyridine-3-carboxylic acid
CID 54220085

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-[(1S,2R)-2-formylcyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[5-[(1S,2R)-2-formylcyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate (CID 59371313) is tert-butyl (2S)-2-[[5-[(1S,2R)-2-formylcyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[5-[(1S,2R)-2-formylcyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[5-[(1S,2R)-2-formylcyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]1COc1cncc([C@H]2C[C@H]2C=O)c1.
What is the InChIKey of tert-butyl (2S)-2-[[5-[(1S,2R)-2-formylcyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?
The InChIKey is HZLQPJIHNPJRFS-OFQRWUPVSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-18(2,3)24-17(22)20-5-4-14(20)11-23-15-6-12(8-19-9-15)16-7-13(16)10-21/h6,8-10,13-14,16H,4-5,7,11H2,1-3H3/t13-,14-,16+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[5-[(1S,2R)-2-formylcyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?
tert-butyl (2S)-2-[[5-[(1S,2R)-2-formylcyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 2.77, 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-[(1S,2R)-2-formylcyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 59371313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).