methyl 3-fluoro-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzoate

C14H17FN2O3 — CID 75497888

IUPACmethyl 3-fluoro-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzoate
SMILESCOC(=O)c1ccc(NCC(=O)N2CCCC2)c(F)c1
InChIInChI=1S/C14H17FN2O3/c1-20-14(19)10-4-5-12(11(15)8-10)16-9-13(18)17-6-2-3-7-17/h4-5,8,16H,2-3,6-7,9H2,1H3
InChIKeyLBAGCBDOXSZOEQ-UHFFFAOYSA-N
MW280.30 g/mol
LogP1.65
Rot. Bonds4

About methyl 3-fluoro-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzoate

methyl 3-fluoro-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzoate (PubChem CID 75497888) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is methyl 3-fluoro-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzoate
PubChem CID75497888
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Namemethyl 3-fluoro-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzoate
SMILESCOC(=O)c1ccc(NCC(=O)N2CCCC2)c(F)c1
InChIInChI=1S/C14H17FN2O3/c1-20-14(19)10-4-5-12(11(15)8-10)16-9-13(18)17-6-2-3-7-17/h4-5,8,16H,2-3,6-7,9H2,1H3
InChIKeyLBAGCBDOXSZOEQ-UHFFFAOYSA-N
XLogP1.65
TPSA58.64 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 ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-fluoro-4-methylanilino)-1-piperidin-1-ylethanone
CID 28826126
2-(2,4-difluoroanilino)-1-piperidin-1-ylethanone
CID 28582835
2-(4-chloro-2-fluoroanilino)-1-pyrrolidin-1-ylethanone
CID 60631356
1-piperidin-1-yl-2-(2,4,5-trifluoroanilino)ethanone
CID 55118306
3-fluoro-4-[(2-oxo-2-piperidin-1-ylethyl)amino]benzonitrile
CID 79769787
1-(azepan-1-yl)-2-(2,5-difluoro-4-methylanilino)ethanone
CID 103585764
1-(azocan-1-yl)-2-[2-methyl-4-(pyrrolidine-1-carbonyl)anilino]ethanone
CID 71934936
ethyl 4-[2-(2,4-difluoroanilino)acetyl]piperazine-1-carboxylate
CID 109003914
methyl 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]benzoate
CID 109004477
2-(2,4-difluoroanilino)-1-morpholin-4-ylethanone
CID 28582837
2-(2-bromo-4-fluoroanilino)-1-piperidin-1-ylethanone
CID 28939346
5-fluoro-2-[(2-oxo-2-piperidin-1-ylethyl)amino]benzonitrile
CID 79771129

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzoate?
The IUPAC name of methyl 3-fluoro-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzoate (CID 75497888) is methyl 3-fluoro-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzoate.
What is the SMILES notation for methyl 3-fluoro-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzoate?
The canonical SMILES for methyl 3-fluoro-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzoate is COC(=O)c1ccc(NCC(=O)N2CCCC2)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzoate?
The InChIKey is LBAGCBDOXSZOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-20-14(19)10-4-5-12(11(15)8-10)16-9-13(18)17-6-2-3-7-17/h4-5,8,16H,2-3,6-7,9H2,1H3.
What are the key properties of methyl 3-fluoro-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzoate?
methyl 3-fluoro-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzoate has a molecular weight of 280.30 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzoate is sourced from PubChem (CID 75497888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).