methyl 1-(2,6-difluorobenzoyl)pyrrolidine-2-carboxylate

C13H13F2NO3 — CID 531454

IUPACmethyl 1-(2,6-difluorobenzoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1c(F)cccc1F
InChIInChI=1S/C13H13F2NO3/c1-19-13(18)10-6-3-7-16(10)12(17)11-8(14)4-2-5-9(11)15/h2,4-5,10H,3,6-7H2,1H3
InChIKeyQVKVHEIVKOWIQQ-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.74
Rot. Bonds2

About methyl 1-(2,6-difluorobenzoyl)pyrrolidine-2-carboxylate

methyl 1-(2,6-difluorobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 531454) has the molecular formula C13H13F2NO3 and a molecular weight of 269.25 g/mol. Its IUPAC name is methyl 1-(2,6-difluorobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,6-difluorobenzoyl)pyrrolidine-2-carboxylate
PubChem CID531454
Molecular FormulaC13H13F2NO3
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Namemethyl 1-(2,6-difluorobenzoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1c(F)cccc1F
InChIInChI=1S/C13H13F2NO3/c1-19-13(18)10-6-3-7-16(10)12(17)11-8(14)4-2-5-9(11)15/h2,4-5,10H,3,6-7H2,1H3
InChIKeyQVKVHEIVKOWIQQ-UHFFFAOYSA-N
XLogP1.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,6-difluorobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(2,6-difluorobenzoyl)pyrrolidine-2-carboxylate (CID 531454) is methyl 1-(2,6-difluorobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(2,6-difluorobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(2,6-difluorobenzoyl)pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)c1c(F)cccc1F.
What is the InChIKey of methyl 1-(2,6-difluorobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is QVKVHEIVKOWIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO3/c1-19-13(18)10-6-3-7-16(10)12(17)11-8(14)4-2-5-9(11)15/h2,4-5,10H,3,6-7H2,1H3.
What are the key properties of methyl 1-(2,6-difluorobenzoyl)pyrrolidine-2-carboxylate?
methyl 1-(2,6-difluorobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 269.25 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,6-difluorobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 531454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).