methyl 1-fluoropyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid

C8H11F4NO4 — CID 174558949

IUPACmethyl 1-fluoropyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C1CCCN1F.O=C(O)C(F)(F)F
InChIInChI=1S/C6H10FNO2.C2HF3O2/c1-10-6(9)5-3-2-4-8(5)7;3-2(4,5)1(6)7/h5H,2-4H2,1H3;(H,6,7)
InChIKeyFGCFHVJLVMLEOS-UHFFFAOYSA-N
MW261.17 g/mol
LogP1.14
Rot. Bonds1

About methyl 1-fluoropyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid

methyl 1-fluoropyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 174558949) has the molecular formula C8H11F4NO4 and a molecular weight of 261.17 g/mol. Its IUPAC name is methyl 1-fluoropyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 1-fluoropyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID174558949
Molecular FormulaC8H11F4NO4
Molecular Weight261.17 g/mol
Exact Mass261.06
IUPAC Namemethyl 1-fluoropyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C1CCCN1F.O=C(O)C(F)(F)F
InChIInChI=1S/C6H10FNO2.C2HF3O2/c1-10-6(9)5-3-2-4-8(5)7;3-2(4,5)1(6)7/h5H,2-4H2,1H3;(H,6,7)
InChIKeyFGCFHVJLVMLEOS-UHFFFAOYSA-N
XLogP1.14
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.17
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-trifluoro-2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]-2-methylpropanoic acid
CID 79791708
methyl 1-methylpyrrolidine-2-carboxylate
CID 529062
methyl (2S)-1-hydroxypyrrolidine-2-carboxylate
CID 11240554
1-(2-methoxycarbonylpyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 61199018
(2S)-1-methylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 68577881
methyl pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 161244397
cyclopentanecarboxylic acid;methyl (2R)-1-methylpyrrolidine-2-carboxylate
CID 165072023
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
methyl (3S)-2-iodo-1-methyldiazinane-3-carboxylate
CID 142223423
methyl 1-ethenylpyrrolidine-2-carboxylate
CID 144567837
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
methyl (2S)-1-[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 131715717

Frequently Asked Questions

What is the IUPAC name of methyl 1-fluoropyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 1-fluoropyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid (CID 174558949) is methyl 1-fluoropyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 1-fluoropyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 1-fluoropyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)C1CCCN1F.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 1-fluoropyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is FGCFHVJLVMLEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10FNO2.C2HF3O2/c1-10-6(9)5-3-2-4-8(5)7;3-2(4,5)1(6)7/h5H,2-4H2,1H3;(H,6,7).
What are the key properties of methyl 1-fluoropyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?
methyl 1-fluoropyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 261.17 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-fluoropyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174558949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).