methyl 4-(4-cyano-3-fluorophenyl)morpholine-3-carboxylate

C13H13FN2O3 — CID 104774602

IUPACmethyl 4-(4-cyano-3-fluorophenyl)morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1c1ccc(C#N)c(F)c1
InChIInChI=1S/C13H13FN2O3/c1-18-13(17)12-8-19-5-4-16(12)10-3-2-9(7-15)11(14)6-10/h2-3,6,12H,4-5,8H2,1H3
InChIKeyFESNYORDVGRMHL-UHFFFAOYSA-N
MW264.26 g/mol
LogP1.08
Rot. Bonds2

About methyl 4-(4-cyano-3-fluorophenyl)morpholine-3-carboxylate

methyl 4-(4-cyano-3-fluorophenyl)morpholine-3-carboxylate (PubChem CID 104774602) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is methyl 4-(4-cyano-3-fluorophenyl)morpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-cyano-3-fluorophenyl)morpholine-3-carboxylate
PubChem CID104774602
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Namemethyl 4-(4-cyano-3-fluorophenyl)morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1c1ccc(C#N)c(F)c1
InChIInChI=1S/C13H13FN2O3/c1-18-13(17)12-8-19-5-4-16(12)10-3-2-9(7-15)11(14)6-10/h2-3,6,12H,4-5,8H2,1H3
InChIKeyFESNYORDVGRMHL-UHFFFAOYSA-N
XLogP1.08
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(3-cyano-6-methyl-2-pyridinyl)morpholine-3-carboxylate
CID 104774583
methyl 2-[4-(4-cyano-3-fluorophenyl)morpholin-2-yl]acetate
CID 115534647
methyl 4-[(5-cyano-2-fluorophenyl)methyl]morpholine-3-carboxylate
CID 115670726
methyl 1-(4-bromo-3-fluorophenyl)azetidine-2-carboxylate
CID 112581507
methyl 4-(6-acetyl-3-pyridinyl)morpholine-3-carboxylate
CID 104775209
methyl 4-(2-cyano-3-pyridinyl)morpholine-3-carboxylate
CID 104774614
methyl 4-[(3-cyano-5-fluorophenyl)methyl]morpholine-3-carboxylate
CID 104775050
methyl 4-(5-fluoropyrimidin-2-yl)morpholine-3-carboxylate
CID 104775170
methyl 4-[(2,4-difluorophenyl)methyl]morpholine-3-carboxylate
CID 113253204
4-(3-methoxycarbonylphenyl)morpholine-3-carboxylic acid
CID 117009158
4-(4-cyano-2,3-difluorophenyl)-N-ethylmorpholine-3-carboxamide
CID 107934083
4-(3-cyanophenyl)-N-ethylmorpholine-3-carboxamide
CID 102817134

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-cyano-3-fluorophenyl)morpholine-3-carboxylate?
The IUPAC name of methyl 4-(4-cyano-3-fluorophenyl)morpholine-3-carboxylate (CID 104774602) is methyl 4-(4-cyano-3-fluorophenyl)morpholine-3-carboxylate.
What is the SMILES notation for methyl 4-(4-cyano-3-fluorophenyl)morpholine-3-carboxylate?
The canonical SMILES for methyl 4-(4-cyano-3-fluorophenyl)morpholine-3-carboxylate is COC(=O)C1COCCN1c1ccc(C#N)c(F)c1.
What is the InChIKey of methyl 4-(4-cyano-3-fluorophenyl)morpholine-3-carboxylate?
The InChIKey is FESNYORDVGRMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c1-18-13(17)12-8-19-5-4-16(12)10-3-2-9(7-15)11(14)6-10/h2-3,6,12H,4-5,8H2,1H3.
What are the key properties of methyl 4-(4-cyano-3-fluorophenyl)morpholine-3-carboxylate?
methyl 4-(4-cyano-3-fluorophenyl)morpholine-3-carboxylate has a molecular weight of 264.26 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-cyano-3-fluorophenyl)morpholine-3-carboxylate is sourced from PubChem (CID 104774602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).