methyl 4-[(3-carbamoylpyrrolidin-1-yl)methyl]-2-fluorobenzoate

C14H17FN2O3 — CID 103749383

IUPACmethyl 4-[(3-carbamoylpyrrolidin-1-yl)methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CN2CCC(C(N)=O)C2)cc1F
InChIInChI=1S/C14H17FN2O3/c1-20-14(19)11-3-2-9(6-12(11)15)7-17-5-4-10(8-17)13(16)18/h2-3,6,10H,4-5,7-8H2,1H3,(H2,16,18)
InChIKeyWFBOAFPMUHPRLE-UHFFFAOYSA-N
MW280.30 g/mol
LogP0.92
Rot. Bonds4

About methyl 4-[(3-carbamoylpyrrolidin-1-yl)methyl]-2-fluorobenzoate

methyl 4-[(3-carbamoylpyrrolidin-1-yl)methyl]-2-fluorobenzoate (PubChem CID 103749383) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is methyl 4-[(3-carbamoylpyrrolidin-1-yl)methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(3-carbamoylpyrrolidin-1-yl)methyl]-2-fluorobenzoate
PubChem CID103749383
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Namemethyl 4-[(3-carbamoylpyrrolidin-1-yl)methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CN2CCC(C(N)=O)C2)cc1F
InChIInChI=1S/C14H17FN2O3/c1-20-14(19)11-3-2-9(6-12(11)15)7-17-5-4-10(8-17)13(16)18/h2-3,6,10H,4-5,7-8H2,1H3,(H2,16,18)
InChIKeyWFBOAFPMUHPRLE-UHFFFAOYSA-N
XLogP0.92
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]benzoate
CID 103749166
methyl 2-fluoro-4-[(3-methoxypiperidin-1-yl)methyl]benzoate
CID 103749371
methyl 4-[(4-ethoxypiperidin-1-yl)methyl]-2-fluorobenzoate
CID 103749261
methyl 2-fluoro-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzoate
CID 103749428
methyl 2-fluoro-4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzoate
CID 103749535
methyl 4-[(2-cyanomorpholin-4-yl)methyl]-2-fluorobenzoate
CID 103749404
1-[(3-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 175878823
methyl 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate
CID 106699045
2-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid
CID 106699274
methyl 4-[(2,5-dimethylpiperidin-1-yl)methyl]-2-fluorobenzoate
CID 103749510
methyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate
CID 78912325
methyl 2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoate
CID 106698789

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-carbamoylpyrrolidin-1-yl)methyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[(3-carbamoylpyrrolidin-1-yl)methyl]-2-fluorobenzoate (CID 103749383) is methyl 4-[(3-carbamoylpyrrolidin-1-yl)methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[(3-carbamoylpyrrolidin-1-yl)methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[(3-carbamoylpyrrolidin-1-yl)methyl]-2-fluorobenzoate is COC(=O)c1ccc(CN2CCC(C(N)=O)C2)cc1F.
What is the InChIKey of methyl 4-[(3-carbamoylpyrrolidin-1-yl)methyl]-2-fluorobenzoate?
The InChIKey is WFBOAFPMUHPRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-20-14(19)11-3-2-9(6-12(11)15)7-17-5-4-10(8-17)13(16)18/h2-3,6,10H,4-5,7-8H2,1H3,(H2,16,18).
What are the key properties of methyl 4-[(3-carbamoylpyrrolidin-1-yl)methyl]-2-fluorobenzoate?
methyl 4-[(3-carbamoylpyrrolidin-1-yl)methyl]-2-fluorobenzoate has a molecular weight of 280.30 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-carbamoylpyrrolidin-1-yl)methyl]-2-fluorobenzoate is sourced from PubChem (CID 103749383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).