methyl 4-[(3-cyano-5-fluorophenyl)methyl]morpholine-3-carboxylate

C14H15FN2O3 — CID 104775050

IUPACmethyl 4-[(3-cyano-5-fluorophenyl)methyl]morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1Cc1cc(F)cc(C#N)c1
InChIInChI=1S/C14H15FN2O3/c1-19-14(18)13-9-20-3-2-17(13)8-11-4-10(7-16)5-12(15)6-11/h4-6,13H,2-3,8-9H2,1H3
InChIKeyCXVJQJAILSLFMM-UHFFFAOYSA-N
MW278.28 g/mol
LogP1.07
Rot. Bonds3

About methyl 4-[(3-cyano-5-fluorophenyl)methyl]morpholine-3-carboxylate

methyl 4-[(3-cyano-5-fluorophenyl)methyl]morpholine-3-carboxylate (PubChem CID 104775050) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is methyl 4-[(3-cyano-5-fluorophenyl)methyl]morpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-cyano-5-fluorophenyl)methyl]morpholine-3-carboxylate
PubChem CID104775050
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC Namemethyl 4-[(3-cyano-5-fluorophenyl)methyl]morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1Cc1cc(F)cc(C#N)c1
InChIInChI=1S/C14H15FN2O3/c1-19-14(18)13-9-20-3-2-17(13)8-11-4-10(7-16)5-12(15)6-11/h4-6,13H,2-3,8-9H2,1H3
InChIKeyCXVJQJAILSLFMM-UHFFFAOYSA-N
XLogP1.07
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 ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-cyano-5-fluorophenyl)methyl]-N-ethylmorpholine-3-carboxamide
CID 83098273
methyl 4-[(5-cyano-2-fluorophenyl)methyl]morpholine-3-carboxylate
CID 115670726
methyl 4-[(5-fluoro-2-methylphenyl)methyl]morpholine-3-carboxylate
CID 115970488
methyl 4-[(2,4-difluorophenyl)methyl]morpholine-3-carboxylate
CID 113253204
methyl 4-[(2-fluorophenyl)methyl]morpholine-3-carboxylate
CID 113247715
4-[(3-cyanophenyl)methyl]-N-propylmorpholine-3-carboxamide
CID 83097683
4-(3-cyano-5-fluorophenyl)-N-ethylmorpholine-3-carboxamide
CID 102817135
methyl (3R)-4-(2-cyanoethyl)morpholine-3-carboxylate
CID 97300104
methyl 4-(4-cyano-3-fluorophenyl)morpholine-3-carboxylate
CID 104774602
methyl 4-[[4-(aminomethyl)-2-methylphenyl]methyl]morpholine-3-carboxylate
CID 114478936
methyl 4-[(3-chloro-2-fluorophenyl)methyl]morpholine-3-carboxylate
CID 103886869
4-[(3-carbamothioyl-5-fluorophenyl)methyl]-N-methylmorpholine-3-carboxamide
CID 83098928

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-cyano-5-fluorophenyl)methyl]morpholine-3-carboxylate?
The IUPAC name of methyl 4-[(3-cyano-5-fluorophenyl)methyl]morpholine-3-carboxylate (CID 104775050) is methyl 4-[(3-cyano-5-fluorophenyl)methyl]morpholine-3-carboxylate.
What is the SMILES notation for methyl 4-[(3-cyano-5-fluorophenyl)methyl]morpholine-3-carboxylate?
The canonical SMILES for methyl 4-[(3-cyano-5-fluorophenyl)methyl]morpholine-3-carboxylate is COC(=O)C1COCCN1Cc1cc(F)cc(C#N)c1.
What is the InChIKey of methyl 4-[(3-cyano-5-fluorophenyl)methyl]morpholine-3-carboxylate?
The InChIKey is CXVJQJAILSLFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3/c1-19-14(18)13-9-20-3-2-17(13)8-11-4-10(7-16)5-12(15)6-11/h4-6,13H,2-3,8-9H2,1H3.
What are the key properties of methyl 4-[(3-cyano-5-fluorophenyl)methyl]morpholine-3-carboxylate?
methyl 4-[(3-cyano-5-fluorophenyl)methyl]morpholine-3-carboxylate has a molecular weight of 278.28 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-cyano-5-fluorophenyl)methyl]morpholine-3-carboxylate is sourced from PubChem (CID 104775050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).