methyl 2-(3,3-difluoropyrrolidine-1-carbonyl)butanoate

C10H15F2NO3 — CID 116991783

IUPACmethyl 2-(3,3-difluoropyrrolidine-1-carbonyl)butanoate
SMILESCCC(C(=O)OC)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C10H15F2NO3/c1-3-7(9(15)16-2)8(14)13-5-4-10(11,12)6-13/h7H,3-6H2,1-2H3
InChIKeyDOKQPRAWQLFTRG-UHFFFAOYSA-N
MW235.23 g/mol
LogP1.05
Rot. Bonds3

About methyl 2-(3,3-difluoropyrrolidine-1-carbonyl)butanoate

methyl 2-(3,3-difluoropyrrolidine-1-carbonyl)butanoate (PubChem CID 116991783) has the molecular formula C10H15F2NO3 and a molecular weight of 235.23 g/mol. Its IUPAC name is methyl 2-(3,3-difluoropyrrolidine-1-carbonyl)butanoate.

Molecular Properties

Compound Namemethyl 2-(3,3-difluoropyrrolidine-1-carbonyl)butanoate
PubChem CID116991783
Molecular FormulaC10H15F2NO3
Molecular Weight235.23 g/mol
Exact Mass235.10
IUPAC Namemethyl 2-(3,3-difluoropyrrolidine-1-carbonyl)butanoate
SMILESCCC(C(=O)OC)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C10H15F2NO3/c1-3-7(9(15)16-2)8(14)13-5-4-10(11,12)6-13/h7H,3-6H2,1-2H3
InChIKeyDOKQPRAWQLFTRG-UHFFFAOYSA-N
XLogP1.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4,4-difluoro-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate
CID 154719180
Ethyl 4-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate
CID 154719266
Ethyl 1-methyl-2-oxopyrrolidine-3-carboxylate
CID 12173151
Methyl 1-methyl-2-oxopyrrolidine-3-carboxylate
CID 12646144
Methyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate
CID 12506159
Ethyl 1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate
CID 49760520
Methyl 1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate
CID 84581441
Methyl 5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate
CID 112727125
Methyl 1-(3,3-difluoropyrrolidine-1-carbonyl)cyclopropane-1-carboxylate
CID 116991770
Propyl 1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate
CID 140044529
Propan-2-yl 1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate
CID 140044532
2-Methylpropyl 1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylate
CID 140044583

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,3-difluoropyrrolidine-1-carbonyl)butanoate?
The IUPAC name of methyl 2-(3,3-difluoropyrrolidine-1-carbonyl)butanoate (CID 116991783) is methyl 2-(3,3-difluoropyrrolidine-1-carbonyl)butanoate.
What is the SMILES notation for methyl 2-(3,3-difluoropyrrolidine-1-carbonyl)butanoate?
The canonical SMILES for methyl 2-(3,3-difluoropyrrolidine-1-carbonyl)butanoate is CCC(C(=O)OC)C(=O)N1CCC(F)(F)C1.
What is the InChIKey of methyl 2-(3,3-difluoropyrrolidine-1-carbonyl)butanoate?
The InChIKey is DOKQPRAWQLFTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2NO3/c1-3-7(9(15)16-2)8(14)13-5-4-10(11,12)6-13/h7H,3-6H2,1-2H3.
What are the key properties of methyl 2-(3,3-difluoropyrrolidine-1-carbonyl)butanoate?
methyl 2-(3,3-difluoropyrrolidine-1-carbonyl)butanoate has a molecular weight of 235.23 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,3-difluoropyrrolidine-1-carbonyl)butanoate is sourced from PubChem (CID 116991783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).