tert-butyl 3-(difluoromethyl)-3-formylazetidine-1-carboxylate

C10H15F2NO3 — CID 178013714

IUPACtert-butyl 3-(difluoromethyl)-3-formylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C=O)(C(F)F)C1
InChIInChI=1S/C10H15F2NO3/c1-9(2,3)16-8(15)13-4-10(5-13,6-14)7(11)12/h6-7H,4-5H2,1-3H3
InChIKeyFOHJVDZQTJQNLL-UHFFFAOYSA-N
MW235.23 g/mol
LogP1.69
Rot. Bonds2

About tert-butyl 3-(difluoromethyl)-3-formylazetidine-1-carboxylate

tert-butyl 3-(difluoromethyl)-3-formylazetidine-1-carboxylate (PubChem CID 178013714) has the molecular formula C10H15F2NO3 and a molecular weight of 235.23 g/mol. Its IUPAC name is tert-butyl 3-(difluoromethyl)-3-formylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(difluoromethyl)-3-formylazetidine-1-carboxylate
PubChem CID178013714
Molecular FormulaC10H15F2NO3
Molecular Weight235.23 g/mol
Exact Mass235.10
IUPAC Nametert-butyl 3-(difluoromethyl)-3-formylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C=O)(C(F)F)C1
InChIInChI=1S/C10H15F2NO3/c1-9(2,3)16-8(15)13-4-10(5-13,6-14)7(11)12/h6-7H,4-5H2,1-3H3
InChIKeyFOHJVDZQTJQNLL-UHFFFAOYSA-N
XLogP1.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(difluoromethyl)-3-hydroxyazetidine-1-carboxylate
CID 80605458
tert-butyl (3R)-3-fluoro-3-formylpyrrolidine-1-carboxylate
CID 124562501
tert-butyl 3-formyloxy-3-methylazetidine-1-carboxylate
CID 171798737
tert-butyl 3-ethoxy-3-hydroxyazetidine-1-carboxylate
CID 150244500
tert-butyl 3-(difluoromethyl)-4-hydroxy-3-methylpyrrolidine-1-carboxylate
CID 156563341
tert-butyl 4-[(1S)-1-fluoro-2-oxoethyl]piperidine-1-carboxylate
CID 126741779
tert-butyl 3-amino-3-(trifluoromethyl)azetidine-1-carboxylate
CID 50986404
tert-butyl 6-formyl-2-azaspiro[3.3]heptane-2-carboxylate
CID 146470104
tert-butyl 4-(difluoromethyl)-4-(ethylaminomethyl)piperidine-1-carboxylate
CID 103512875
tert-butyl 3,3-bis(methylamino)azetidine-1-carboxylate
CID 174271991
tert-butyl 3-methoxy-3-methylazetidine-1-carboxylate
CID 58530249
tert-butyl 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 144686266

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(difluoromethyl)-3-formylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(difluoromethyl)-3-formylazetidine-1-carboxylate (CID 178013714) is tert-butyl 3-(difluoromethyl)-3-formylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(difluoromethyl)-3-formylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(difluoromethyl)-3-formylazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C=O)(C(F)F)C1.
What is the InChIKey of tert-butyl 3-(difluoromethyl)-3-formylazetidine-1-carboxylate?
The InChIKey is FOHJVDZQTJQNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2NO3/c1-9(2,3)16-8(15)13-4-10(5-13,6-14)7(11)12/h6-7H,4-5H2,1-3H3.
What are the key properties of tert-butyl 3-(difluoromethyl)-3-formylazetidine-1-carboxylate?
tert-butyl 3-(difluoromethyl)-3-formylazetidine-1-carboxylate has a molecular weight of 235.23 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(difluoromethyl)-3-formylazetidine-1-carboxylate is sourced from PubChem (CID 178013714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).