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

C9H15F2NO3 — CID 80605458

IUPACtert-butyl 3-(difluoromethyl)-3-hydroxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)(C(F)F)C1
InChIInChI=1S/C9H15F2NO3/c1-8(2,3)15-7(13)12-4-9(14,5-12)6(10)11/h6,14H,4-5H2,1-3H3
InChIKeyLHZIXUHLIZYFAA-UHFFFAOYSA-N
MW223.22 g/mol
LogP1.23
Rot. Bonds1

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

tert-butyl 3-(difluoromethyl)-3-hydroxyazetidine-1-carboxylate (PubChem CID 80605458) has the molecular formula C9H15F2NO3 and a molecular weight of 223.22 g/mol. Its IUPAC name is tert-butyl 3-(difluoromethyl)-3-hydroxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(difluoromethyl)-3-hydroxyazetidine-1-carboxylate
PubChem CID80605458
Molecular FormulaC9H15F2NO3
Molecular Weight223.22 g/mol
Exact Mass223.10
IUPAC Nametert-butyl 3-(difluoromethyl)-3-hydroxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)(C(F)F)C1
InChIInChI=1S/C9H15F2NO3/c1-8(2,3)15-7(13)12-4-9(14,5-12)6(10)11/h6,14H,4-5H2,1-3H3
InChIKeyLHZIXUHLIZYFAA-UHFFFAOYSA-N
XLogP1.23
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(difluoromethyl)-3-formylazetidine-1-carboxylate
CID 178013714
tert-butyl 3-ethoxy-3-hydroxyazetidine-1-carboxylate
CID 150244500
tert-butyl 3-(difluoromethyl)-4-hydroxy-3-methylpyrrolidine-1-carboxylate
CID 156563341
tert-butyl 3-amino-3-(trifluoromethyl)azetidine-1-carboxylate
CID 50986404
tert-butyl 3-methoxy-3-methylazetidine-1-carboxylate
CID 58530249
ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate
CID 89456794
tert-butyl 3,3-bis(methylamino)azetidine-1-carboxylate
CID 174271991
tert-butyl 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 144686266
4-(difluoromethyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 156631330
tert-butyl 4-(2,2-difluoroethyl)-4-hydroxypiperidine-1-carboxylate
CID 170341437
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl 3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130003362

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(difluoromethyl)-3-hydroxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(difluoromethyl)-3-hydroxyazetidine-1-carboxylate (CID 80605458) is tert-butyl 3-(difluoromethyl)-3-hydroxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(difluoromethyl)-3-hydroxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(difluoromethyl)-3-hydroxyazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O)(C(F)F)C1.
What is the InChIKey of tert-butyl 3-(difluoromethyl)-3-hydroxyazetidine-1-carboxylate?
The InChIKey is LHZIXUHLIZYFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO3/c1-8(2,3)15-7(13)12-4-9(14,5-12)6(10)11/h6,14H,4-5H2,1-3H3.
What are the key properties of tert-butyl 3-(difluoromethyl)-3-hydroxyazetidine-1-carboxylate?
tert-butyl 3-(difluoromethyl)-3-hydroxyazetidine-1-carboxylate has a molecular weight of 223.22 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(difluoromethyl)-3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 80605458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).