methyl 2-fluoro-4-[(2-oxoazepan-1-yl)methyl]benzoate

C15H18FNO3 — CID 106698768

IUPACmethyl 2-fluoro-4-[(2-oxoazepan-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCCCCC2=O)cc1F
InChIInChI=1S/C15H18FNO3/c1-20-15(19)12-7-6-11(9-13(12)16)10-17-8-4-2-3-5-14(17)18/h6-7,9H,2-5,8,10H2,1H3
InChIKeyMVFDCAQCUXYUTA-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.51
Rot. Bonds3

About methyl 2-fluoro-4-[(2-oxoazepan-1-yl)methyl]benzoate

methyl 2-fluoro-4-[(2-oxoazepan-1-yl)methyl]benzoate (PubChem CID 106698768) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is methyl 2-fluoro-4-[(2-oxoazepan-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[(2-oxoazepan-1-yl)methyl]benzoate
PubChem CID106698768
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Namemethyl 2-fluoro-4-[(2-oxoazepan-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCCCCC2=O)cc1F
InChIInChI=1S/C15H18FNO3/c1-20-15(19)12-7-6-11(9-13(12)16)10-17-8-4-2-3-5-14(17)18/h6-7,9H,2-5,8,10H2,1H3
InChIKeyMVFDCAQCUXYUTA-UHFFFAOYSA-N
XLogP2.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoate
CID 106698789
2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoic acid
CID 106698788
methyl 4-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzoate
CID 106698803
methyl 2-amino-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 67514430
methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzoate
CID 113254616
methyl 2-nitro-5-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 67528532
methyl 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate
CID 106699045
methyl 2-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]benzoate
CID 103749166
1-[(4-fluorophenyl)methyl]azepan-2-one
CID 154273809
methyl 2-fluoro-4-[(4-methyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzoate
CID 113340195
methyl 2-fluoro-4-[(3-methoxypiperidin-1-yl)methyl]benzoate
CID 103749371
methyl 4-[(3-carbamoylpyrrolidin-1-yl)methyl]-2-fluorobenzoate
CID 103749383

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[(2-oxoazepan-1-yl)methyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[(2-oxoazepan-1-yl)methyl]benzoate (CID 106698768) is methyl 2-fluoro-4-[(2-oxoazepan-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[(2-oxoazepan-1-yl)methyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[(2-oxoazepan-1-yl)methyl]benzoate is COC(=O)c1ccc(CN2CCCCCC2=O)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[(2-oxoazepan-1-yl)methyl]benzoate?
The InChIKey is MVFDCAQCUXYUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-20-15(19)12-7-6-11(9-13(12)16)10-17-8-4-2-3-5-14(17)18/h6-7,9H,2-5,8,10H2,1H3.
What are the key properties of methyl 2-fluoro-4-[(2-oxoazepan-1-yl)methyl]benzoate?
methyl 2-fluoro-4-[(2-oxoazepan-1-yl)methyl]benzoate has a molecular weight of 279.31 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[(2-oxoazepan-1-yl)methyl]benzoate is sourced from PubChem (CID 106698768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).