tert-butyl 3-formylazetidine-1-carboxylate;ethane;hydrate

C11H23NO4 — CID 156709755

IUPACtert-butyl 3-formylazetidine-1-carboxylate;ethane;hydrate
SMILESCC.CC(C)(C)OC(=O)N1CC(C=O)C1.O
InChIInChI=1S/C9H15NO3.C2H6.H2O/c1-9(2,3)13-8(12)10-4-7(5-10)6-11;1-2;/h6-7H,4-5H2,1-3H3;1-2H3;1H2
InChIKeyZDMWJNIHBGWNOR-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.25
Rot. Bonds1

About tert-butyl 3-formylazetidine-1-carboxylate;ethane;hydrate

tert-butyl 3-formylazetidine-1-carboxylate;ethane;hydrate (PubChem CID 156709755) has the molecular formula C11H23NO4 and a molecular weight of 233.31 g/mol. Its IUPAC name is tert-butyl 3-formylazetidine-1-carboxylate;ethane;hydrate.

Molecular Properties

Compound Nametert-butyl 3-formylazetidine-1-carboxylate;ethane;hydrate
PubChem CID156709755
Molecular FormulaC11H23NO4
Molecular Weight233.31 g/mol
Exact Mass233.16
IUPAC Nametert-butyl 3-formylazetidine-1-carboxylate;ethane;hydrate
SMILESCC.CC(C)(C)OC(=O)N1CC(C=O)C1.O
InChIInChI=1S/C9H15NO3.C2H6.H2O/c1-9(2,3)13-8(12)10-4-7(5-10)6-11;1-2;/h6-7H,4-5H2,1-3H3;1-2H3;1H2
InChIKeyZDMWJNIHBGWNOR-UHFFFAOYSA-N
XLogP1.25
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 3-formylazetidine-1-carboxylate;ethane;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-formyl-5,7-dimethyl-1,5-diazocane-1-carboxylate
CID 134459183
tert-butyl (1S,5R)-6-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 171363629
tert-butyl 3'-formylspiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclobutane]-2-carboxylate
CID 23565404
tert-butyl 4-formylpiperidine-1-carboxylate;methanol
CID 162380340
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
bicyclo[2.2.0]hexane;tert-butyl 4-formylpiperidine-1-carboxylate
CID 174479814
tert-butyl 6-formyl-2-azaspiro[3.3]heptane-2-carboxylate
CID 146470104
tert-butyl (6S)-2-formyl-6-methylmorpholine-4-carboxylate
CID 155289845
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-formylazetidine-1-carboxylate;ethane;hydrate?
The IUPAC name of tert-butyl 3-formylazetidine-1-carboxylate;ethane;hydrate (CID 156709755) is tert-butyl 3-formylazetidine-1-carboxylate;ethane;hydrate.
What is the SMILES notation for tert-butyl 3-formylazetidine-1-carboxylate;ethane;hydrate?
The canonical SMILES for tert-butyl 3-formylazetidine-1-carboxylate;ethane;hydrate is CC.CC(C)(C)OC(=O)N1CC(C=O)C1.O.
What is the InChIKey of tert-butyl 3-formylazetidine-1-carboxylate;ethane;hydrate?
The InChIKey is ZDMWJNIHBGWNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3.C2H6.H2O/c1-9(2,3)13-8(12)10-4-7(5-10)6-11;1-2;/h6-7H,4-5H2,1-3H3;1-2H3;1H2.
What are the key properties of tert-butyl 3-formylazetidine-1-carboxylate;ethane;hydrate?
tert-butyl 3-formylazetidine-1-carboxylate;ethane;hydrate has a molecular weight of 233.31 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-formylazetidine-1-carboxylate;ethane;hydrate is sourced from PubChem (CID 156709755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).