[(2R)-4,4-difluoro-2-methoxycarbonylpyrrolidin-1-yl]-methylborinic acid

C7H12BF2NO3 — CID 140740932

IUPAC[(2R)-4,4-difluoro-2-methoxycarbonylpyrrolidin-1-yl]-methylborinic acid
SMILESCOC(=O)[C@H]1CC(F)(F)CN1B(C)O
InChIInChI=1S/C7H12BF2NO3/c1-8(13)11-4-7(9,10)3-5(11)6(12)14-2/h5,13H,3-4H2,1-2H3/t5-/m1/s1
InChIKeyCFUZZMWCIVHEKV-RXMQYKEDSA-N
MW206.98 g/mol
LogP-0.02
Rot. Bonds2

About [(2R)-4,4-difluoro-2-methoxycarbonylpyrrolidin-1-yl]-methylborinic acid

[(2R)-4,4-difluoro-2-methoxycarbonylpyrrolidin-1-yl]-methylborinic acid (PubChem CID 140740932) has the molecular formula C7H12BF2NO3 and a molecular weight of 206.98 g/mol. Its IUPAC name is [(2R)-4,4-difluoro-2-methoxycarbonylpyrrolidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[(2R)-4,4-difluoro-2-methoxycarbonylpyrrolidin-1-yl]-methylborinic acid
PubChem CID140740932
Molecular FormulaC7H12BF2NO3
Molecular Weight206.98 g/mol
Exact Mass207.09
IUPAC Name[(2R)-4,4-difluoro-2-methoxycarbonylpyrrolidin-1-yl]-methylborinic acid
SMILESCOC(=O)[C@H]1CC(F)(F)CN1B(C)O
InChIInChI=1S/C7H12BF2NO3/c1-8(13)11-4-7(9,10)3-5(11)6(12)14-2/h5,13H,3-4H2,1-2H3/t5-/m1/s1
InChIKeyCFUZZMWCIVHEKV-RXMQYKEDSA-N
XLogP-0.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.98
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate
CID 159728416
methyl 4,4-difluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 67231647
1-O-benzyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 21054036
1-O-benzyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 95180475
1-O-tert-butyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2R)-4,4-difluoropyrrolidine-2-carboxylate
CID 158689943
methyl (6S)-5-chloro-5-azaspiro[2.4]heptane-6-carboxylate
CID 90201504
methyl 4,4-difluoro-2-(trifluoromethyl)cyclopentane-1-carboxylate
CID 167239486
(1-methoxycarbonyl-1,3-dihydroisoindol-2-yl)-methylborinic acid
CID 140807943
4,4-difluoro-1-[1-methoxy-2-(methoxycarbonylamino)ethyl]pyrrolidine-2-carboxylic acid
CID 144633725
1-(1-acetyl-4,4-difluoropyrrolidin-2-yl)ethanone
CID 21015975
methyl 6,6-dimethyl-4-propan-2-ylmorpholine-3-carboxylate
CID 118118158
[(6S)-6-methoxycarbonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylborinic acid
CID 58595488

Frequently Asked Questions

What is the IUPAC name of [(2R)-4,4-difluoro-2-methoxycarbonylpyrrolidin-1-yl]-methylborinic acid?
The IUPAC name of [(2R)-4,4-difluoro-2-methoxycarbonylpyrrolidin-1-yl]-methylborinic acid (CID 140740932) is [(2R)-4,4-difluoro-2-methoxycarbonylpyrrolidin-1-yl]-methylborinic acid.
What is the SMILES notation for [(2R)-4,4-difluoro-2-methoxycarbonylpyrrolidin-1-yl]-methylborinic acid?
The canonical SMILES for [(2R)-4,4-difluoro-2-methoxycarbonylpyrrolidin-1-yl]-methylborinic acid is COC(=O)[C@H]1CC(F)(F)CN1B(C)O.
What is the InChIKey of [(2R)-4,4-difluoro-2-methoxycarbonylpyrrolidin-1-yl]-methylborinic acid?
The InChIKey is CFUZZMWCIVHEKV-RXMQYKEDSA-N. The full InChI is InChI=1S/C7H12BF2NO3/c1-8(13)11-4-7(9,10)3-5(11)6(12)14-2/h5,13H,3-4H2,1-2H3/t5-/m1/s1.
What are the key properties of [(2R)-4,4-difluoro-2-methoxycarbonylpyrrolidin-1-yl]-methylborinic acid?
[(2R)-4,4-difluoro-2-methoxycarbonylpyrrolidin-1-yl]-methylborinic acid has a molecular weight of 206.98 g/mol, XLogP of -0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4,4-difluoro-2-methoxycarbonylpyrrolidin-1-yl]-methylborinic acid is sourced from PubChem (CID 140740932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).