methyl 1-(2,2-difluoro-2-phenylacetyl)azetidine-3-carboxylate

C13H13F2NO3 — CID 171855290

IUPACmethyl 1-(2,2-difluoro-2-phenylacetyl)azetidine-3-carboxylate
SMILESCOC(=O)C1CN(C(=O)C(F)(F)c2ccccc2)C1
InChIInChI=1S/C13H13F2NO3/c1-19-11(17)9-7-16(8-9)12(18)13(14,15)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyNKCBKKKTCSAHTC-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.41
Rot. Bonds3

About methyl 1-(2,2-difluoro-2-phenylacetyl)azetidine-3-carboxylate

methyl 1-(2,2-difluoro-2-phenylacetyl)azetidine-3-carboxylate (PubChem CID 171855290) has the molecular formula C13H13F2NO3 and a molecular weight of 269.25 g/mol. Its IUPAC name is methyl 1-(2,2-difluoro-2-phenylacetyl)azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,2-difluoro-2-phenylacetyl)azetidine-3-carboxylate
PubChem CID171855290
Molecular FormulaC13H13F2NO3
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Namemethyl 1-(2,2-difluoro-2-phenylacetyl)azetidine-3-carboxylate
SMILESCOC(=O)C1CN(C(=O)C(F)(F)c2ccccc2)C1
InChIInChI=1S/C13H13F2NO3/c1-19-11(17)9-7-16(8-9)12(18)13(14,15)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyNKCBKKKTCSAHTC-UHFFFAOYSA-N
XLogP1.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,2-difluoro-2-phenylacetyl)azetidine-3-carboxylic acid
CID 171855291
1-[2,2-difluoro-2-(4-fluorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119811
1-[3-(1-aminoethyl)piperidin-1-yl]-2,2-difluoro-2-phenylethanone
CID 119594480
methyl 1-(2-amino-3-phenylpropanoyl)azetidine-3-carboxylate;hydrochloride
CID 70099178
methyl (3R)-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylate
CID 97355286
methyl (3S)-1-(2-hydroxy-2-phenylpropyl)piperidine-3-carboxylate
CID 79037956
methyl 1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylate
CID 84581076
methyl 1-(1-phenylcyclopropanecarbonyl)pyrrolidine-3-carboxylate
CID 78968034
methyl 1-[(2-fluorophenyl)carbamoyl]pyrrolidine-3-carboxylate
CID 47258210
methyl 1-(2-methoxy-2-phenylacetyl)pyrrolidine-3-carboxylate
CID 112733867
methyl 2-fluoro-2,2-diphenylacetate
CID 13222568
methyl (2S)-4-hydroxy-1-tritylpyrrolidine-2-carboxylate
CID 150507441

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,2-difluoro-2-phenylacetyl)azetidine-3-carboxylate?
The IUPAC name of methyl 1-(2,2-difluoro-2-phenylacetyl)azetidine-3-carboxylate (CID 171855290) is methyl 1-(2,2-difluoro-2-phenylacetyl)azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2,2-difluoro-2-phenylacetyl)azetidine-3-carboxylate?
The canonical SMILES for methyl 1-(2,2-difluoro-2-phenylacetyl)azetidine-3-carboxylate is COC(=O)C1CN(C(=O)C(F)(F)c2ccccc2)C1.
What is the InChIKey of methyl 1-(2,2-difluoro-2-phenylacetyl)azetidine-3-carboxylate?
The InChIKey is NKCBKKKTCSAHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO3/c1-19-11(17)9-7-16(8-9)12(18)13(14,15)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3.
What are the key properties of methyl 1-(2,2-difluoro-2-phenylacetyl)azetidine-3-carboxylate?
methyl 1-(2,2-difluoro-2-phenylacetyl)azetidine-3-carboxylate has a molecular weight of 269.25 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,2-difluoro-2-phenylacetyl)azetidine-3-carboxylate is sourced from PubChem (CID 171855290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).