lithium 2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-2-methoxyacetate

C12H12F2LiNO3 — CID 129161458

IUPAClithium 2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-2-methoxyacetate
SMILESCOC(C(=O)[O-])c1cccc(N2CC(F)(F)C2)c1.[Li+]
InChIInChI=1S/C12H13F2NO3.Li/c1-18-10(11(16)17)8-3-2-4-9(5-8)15-6-12(13,14)7-15;/h2-5,10H,6-7H2,1H3,(H,16,17);/q;+1/p-1
InChIKeyKZMJGZGVFUNTJA-UHFFFAOYSA-M
MW263.17 g/mol
LogP-2.42
Rot. Bonds4

About lithium 2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-2-methoxyacetate

lithium 2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-2-methoxyacetate (PubChem CID 129161458) has the molecular formula C12H12F2LiNO3 and a molecular weight of 263.17 g/mol. Its IUPAC name is lithium 2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-2-methoxyacetate.

Molecular Properties

Compound Namelithium 2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-2-methoxyacetate
PubChem CID129161458
Molecular FormulaC12H12F2LiNO3
Molecular Weight263.17 g/mol
Exact Mass263.09
IUPAC Namelithium 2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-2-methoxyacetate
SMILESCOC(C(=O)[O-])c1cccc(N2CC(F)(F)C2)c1.[Li+]
InChIInChI=1S/C12H13F2NO3.Li/c1-18-10(11(16)17)8-3-2-4-9(5-8)15-6-12(13,14)7-15;/h2-5,10H,6-7H2,1H3,(H,16,17);/q;+1/p-1
InChIKeyKZMJGZGVFUNTJA-UHFFFAOYSA-M
XLogP-2.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.17
LogP ≤ 5-2.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-2-phenylacetate
CID 4569340
2-methoxy-2-[3-(3-methoxyazetidin-1-yl)phenyl]acetic acid
CID 129161428
methyl 2-methoxy-2-[3-(4-methylpiperidin-1-yl)phenyl]acetate
CID 59744225
(2S)-2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-2-methoxy-N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 129161444
(2R)-2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-2-methoxy-N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 129161462
1-(3-ethylphenyl)-3,3-difluoroazetidine
CID 148676265
2-(3-propan-2-ylphenyl)-2-azaspiro[3.3]heptane
CID 170688085
(2R)-2-(3-aminophenyl)-2-methoxyacetic acid
CID 67007354
2-ethoxy-2-[3-(3-methoxyazetidin-1-yl)phenyl]acetic acid
CID 129161460
potassium 2-methoxy-2-(4-pyrazol-1-ylphenyl)acetate
CID 67388986
4,4-difluoro-1-(3-methoxyphenyl)piperidine
CID 117007784
4,4-dimethyl-1-(3-propan-2-ylphenyl)piperidine
CID 165121154

Frequently Asked Questions

What is the IUPAC name of lithium 2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-2-methoxyacetate?
The IUPAC name of lithium 2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-2-methoxyacetate (CID 129161458) is lithium 2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-2-methoxyacetate.
What is the SMILES notation for lithium 2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-2-methoxyacetate?
The canonical SMILES for lithium 2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-2-methoxyacetate is COC(C(=O)[O-])c1cccc(N2CC(F)(F)C2)c1.[Li+].
What is the InChIKey of lithium 2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-2-methoxyacetate?
The InChIKey is KZMJGZGVFUNTJA-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13F2NO3.Li/c1-18-10(11(16)17)8-3-2-4-9(5-8)15-6-12(13,14)7-15;/h2-5,10H,6-7H2,1H3,(H,16,17);/q;+1/p-1.
What are the key properties of lithium 2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-2-methoxyacetate?
lithium 2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-2-methoxyacetate has a molecular weight of 263.17 g/mol, XLogP of -2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-2-methoxyacetate is sourced from PubChem (CID 129161458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).