methyl 4-[(2-cyanomorpholin-4-yl)methyl]-2-fluorobenzoate

C14H15FN2O3 — CID 103749404

IUPACmethyl 4-[(2-cyanomorpholin-4-yl)methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CN2CCOC(C#N)C2)cc1F
InChIInChI=1S/C14H15FN2O3/c1-19-14(18)12-3-2-10(6-13(12)15)8-17-4-5-20-11(7-16)9-17/h2-3,6,11H,4-5,8-9H2,1H3
InChIKeyRLOUXORFSRWBQR-UHFFFAOYSA-N
MW278.28 g/mol
LogP1.34
Rot. Bonds3

About methyl 4-[(2-cyanomorpholin-4-yl)methyl]-2-fluorobenzoate

methyl 4-[(2-cyanomorpholin-4-yl)methyl]-2-fluorobenzoate (PubChem CID 103749404) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is methyl 4-[(2-cyanomorpholin-4-yl)methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(2-cyanomorpholin-4-yl)methyl]-2-fluorobenzoate
PubChem CID103749404
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC Namemethyl 4-[(2-cyanomorpholin-4-yl)methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CN2CCOC(C#N)C2)cc1F
InChIInChI=1S/C14H15FN2O3/c1-19-14(18)12-3-2-10(6-13(12)15)8-17-4-5-20-11(7-16)9-17/h2-3,6,11H,4-5,8-9H2,1H3
InChIKeyRLOUXORFSRWBQR-UHFFFAOYSA-N
XLogP1.34
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(2-cyanomorpholin-4-yl)methyl]-2-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-fluoro-4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzoate
CID 103749535
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-[(3-carbamoylpyrrolidin-1-yl)methyl]-2-fluorobenzoate
CID 103749383
4-[(3-bromo-4-methoxyphenyl)methyl]morpholine-2-carbonitrile
CID 78946188
2-[4-[(2-cyanomorpholin-4-yl)methyl]phenyl]acetohydrazide
CID 105352027
4-[(2-fluoro-4-methoxyphenyl)methyl]morpholine-2-carbonitrile
CID 102876748
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-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate
CID 106699045
methyl 4-[(5-ethyl-2-methylmorpholin-4-yl)methyl]-2-fluorobenzoate
CID 103749215
N-[4-[[(2R)-2-cyanomorpholin-4-yl]methyl]phenyl]methanesulfonamide
CID 95621715

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-cyanomorpholin-4-yl)methyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[(2-cyanomorpholin-4-yl)methyl]-2-fluorobenzoate (CID 103749404) is methyl 4-[(2-cyanomorpholin-4-yl)methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[(2-cyanomorpholin-4-yl)methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[(2-cyanomorpholin-4-yl)methyl]-2-fluorobenzoate is COC(=O)c1ccc(CN2CCOC(C#N)C2)cc1F.
What is the InChIKey of methyl 4-[(2-cyanomorpholin-4-yl)methyl]-2-fluorobenzoate?
The InChIKey is RLOUXORFSRWBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3/c1-19-14(18)12-3-2-10(6-13(12)15)8-17-4-5-20-11(7-16)9-17/h2-3,6,11H,4-5,8-9H2,1H3.
What are the key properties of methyl 4-[(2-cyanomorpholin-4-yl)methyl]-2-fluorobenzoate?
methyl 4-[(2-cyanomorpholin-4-yl)methyl]-2-fluorobenzoate has a molecular weight of 278.28 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-cyanomorpholin-4-yl)methyl]-2-fluorobenzoate is sourced from PubChem (CID 103749404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).