3-(2,2-difluoroethoxy)azetidine-1-carboxylic acid

C6H9F2NO3 — CID 118510254

IUPAC3-(2,2-difluoroethoxy)azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(OCC(F)F)C1
InChIInChI=1S/C6H9F2NO3/c7-5(8)3-12-4-1-9(2-4)6(10)11/h4-5H,1-3H2,(H,10,11)
InChIKeyCDERQKKVYMBHKI-UHFFFAOYSA-N
MW181.14 g/mol
LogP0.63
Rot. Bonds3

About 3-(2,2-difluoroethoxy)azetidine-1-carboxylic acid

3-(2,2-difluoroethoxy)azetidine-1-carboxylic acid (PubChem CID 118510254) has the molecular formula C6H9F2NO3 and a molecular weight of 181.14 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)azetidine-1-carboxylic acid
PubChem CID118510254
Molecular FormulaC6H9F2NO3
Molecular Weight181.14 g/mol
Exact Mass181.06
IUPAC Name3-(2,2-difluoroethoxy)azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(OCC(F)F)C1
InChIInChI=1S/C6H9F2NO3/c7-5(8)3-12-4-1-9(2-4)6(10)11/h4-5H,1-3H2,(H,10,11)
InChIKeyCDERQKKVYMBHKI-UHFFFAOYSA-N
XLogP0.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.14
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-fluoroethoxy)azetidine-1-carboxylic acid
CID 142766696
N-[[(1R,2S)-2-cyclobutylcyclopropyl]methyl]-3-(2,2-difluoroethoxy)azetidine-1-carboxamide
CID 138030807
(2S,4R)-4-(2,2-difluoroethoxy)pyrrolidine-2-carboxylic acid
CID 168737415
(1S)-2-(2,2-difluoroethoxy)cyclopropane-1-carboxylic acid
CID 176790380
3-acetyloxyazetidine-1-carboxylic acid
CID 66685797
2-(2,2-difluoropropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 126574173
3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylic acid
CID 131964994
[1-amino-3-(2,2-difluoroethoxy)cyclopentyl]methanol
CID 82009909
1-[1-amino-4-(2,2-difluoroethoxy)cyclohexyl]ethenol
CID 156890040
3-(3,4,5-trifluorophenoxy)azetidine-1-carboxylic acid
CID 134521557
3-(5-oxopentoxy)pyrrolidine-1-carboxylic acid
CID 146417314
(3R,4R)-3,4-diaminopyrrolidine-1-carboxylic acid
CID 134211031

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)azetidine-1-carboxylic acid?
The IUPAC name of 3-(2,2-difluoroethoxy)azetidine-1-carboxylic acid (CID 118510254) is 3-(2,2-difluoroethoxy)azetidine-1-carboxylic acid.
What is the SMILES notation for 3-(2,2-difluoroethoxy)azetidine-1-carboxylic acid?
The canonical SMILES for 3-(2,2-difluoroethoxy)azetidine-1-carboxylic acid is O=C(O)N1CC(OCC(F)F)C1.
What is the InChIKey of 3-(2,2-difluoroethoxy)azetidine-1-carboxylic acid?
The InChIKey is CDERQKKVYMBHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NO3/c7-5(8)3-12-4-1-9(2-4)6(10)11/h4-5H,1-3H2,(H,10,11).
What are the key properties of 3-(2,2-difluoroethoxy)azetidine-1-carboxylic acid?
3-(2,2-difluoroethoxy)azetidine-1-carboxylic acid has a molecular weight of 181.14 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)azetidine-1-carboxylic acid is sourced from PubChem (CID 118510254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).