methyl (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carboxylate

C8H11F2NO3 — CID 58605990

IUPACmethyl (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(F)(F)CN1C(C)=O
InChIInChI=1S/C8H11F2NO3/c1-5(12)11-4-8(9,10)3-6(11)7(13)14-2/h6H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyBKLFCVFHVJIVSH-LURJTMIESA-N
MW207.18 g/mol
LogP0.42
Rot. Bonds1

About methyl (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carboxylate

methyl (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carboxylate (PubChem CID 58605990) has the molecular formula C8H11F2NO3 and a molecular weight of 207.18 g/mol. Its IUPAC name is methyl (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carboxylate
PubChem CID58605990
Molecular FormulaC8H11F2NO3
Molecular Weight207.18 g/mol
Exact Mass207.07
IUPAC Namemethyl (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(F)(F)CN1C(C)=O
InChIInChI=1S/C8H11F2NO3/c1-5(12)11-4-8(9,10)3-6(11)7(13)14-2/h6H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyBKLFCVFHVJIVSH-LURJTMIESA-N
XLogP0.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.18
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl (2S)-1-methyl-5-oxoprolinate
CID 12361160
N-Boc-4,4-difluoro-L-proline methyl ester
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Methyl 1-methylpyrrolidine-2-carboxylate
CID 529062
1-(Trifluoroacetyl)pyrrolidine-2-carboxylic acid
CID 597112
(S)-Methyl 1-methylpyrrolidine-2-carboxylate
CID 10920622
1-(Trifluoroacetyl)-L-proline
CID 11082665
(S)-Ethyl 1-acetylpyrrolidine-2-carboxylate
CID 969011
Methyl (S)-1-(ethoxycarbonyl)pyrrolidine-2-carboxylate
CID 11084871
Methyl 1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carboxylate
CID 22257828
Proline, trifluoroacetyl-isopropyl ester
CID 529799
N-(Heptafluorobutyryl)proline propyl ester
CID 622261
Methyl isobutyryl-L-prolinate
CID 15283061

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carboxylate (CID 58605990) is methyl (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(F)(F)CN1C(C)=O.
What is the InChIKey of methyl (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carboxylate?
The InChIKey is BKLFCVFHVJIVSH-LURJTMIESA-N. The full InChI is InChI=1S/C8H11F2NO3/c1-5(12)11-4-8(9,10)3-6(11)7(13)14-2/h6H,3-4H2,1-2H3/t6-/m0/s1.
What are the key properties of methyl (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carboxylate?
methyl (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carboxylate has a molecular weight of 207.18 g/mol, XLogP of 0.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carboxylate is sourced from PubChem (CID 58605990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).