methyl 4-[(5-cyano-2-fluorophenyl)methyl]morpholine-3-carboxylate

C14H15FN2O3 — CID 115670726

IUPACmethyl 4-[(5-cyano-2-fluorophenyl)methyl]morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1Cc1cc(C#N)ccc1F
InChIInChI=1S/C14H15FN2O3/c1-19-14(18)13-9-20-5-4-17(13)8-11-6-10(7-16)2-3-12(11)15/h2-3,6,13H,4-5,8-9H2,1H3
InChIKeyWPBZDSIJPDPPOV-UHFFFAOYSA-N
MW278.28 g/mol
LogP1.07
Rot. Bonds3

About methyl 4-[(5-cyano-2-fluorophenyl)methyl]morpholine-3-carboxylate

methyl 4-[(5-cyano-2-fluorophenyl)methyl]morpholine-3-carboxylate (PubChem CID 115670726) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is methyl 4-[(5-cyano-2-fluorophenyl)methyl]morpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(5-cyano-2-fluorophenyl)methyl]morpholine-3-carboxylate
PubChem CID115670726
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC Namemethyl 4-[(5-cyano-2-fluorophenyl)methyl]morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1Cc1cc(C#N)ccc1F
InChIInChI=1S/C14H15FN2O3/c1-19-14(18)13-9-20-5-4-17(13)8-11-6-10(7-16)2-3-12(11)15/h2-3,6,13H,4-5,8-9H2,1H3
InChIKeyWPBZDSIJPDPPOV-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

methyl 4-[(2-fluorophenyl)methyl]morpholine-3-carboxylate
CID 113247715
methyl 4-[(3-cyano-5-fluorophenyl)methyl]morpholine-3-carboxylate
CID 104775050
methyl 4-[(2,4-difluorophenyl)methyl]morpholine-3-carboxylate
CID 113253204
methyl 4-[(5-fluoro-2-methylphenyl)methyl]morpholine-3-carboxylate
CID 115970488
methyl 4-[(5-chloro-2-methoxyphenyl)methyl]morpholine-3-carboxylate
CID 115670695
methyl 1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carboxylate
CID 24702391
4-[(4-cyano-2-methylphenyl)methyl]-N-methylmorpholine-3-carboxamide
CID 114481288
methyl 4-[(3-chloro-2-fluorophenyl)methyl]morpholine-3-carboxylate
CID 103886869
2-[2-[(3-methoxycarbonylmorpholin-4-yl)methyl]phenyl]acetic acid
CID 104775095
methyl 4-[(2-methoxycarbonylfuran-3-yl)methyl]morpholine-3-carboxylate
CID 115670655
methyl 4-[[2-(trifluoromethyl)phenyl]methyl]morpholine-3-carboxylate
CID 115670698
methyl 4-(4-cyano-3-fluorophenyl)morpholine-3-carboxylate
CID 104774602

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-cyano-2-fluorophenyl)methyl]morpholine-3-carboxylate?
The IUPAC name of methyl 4-[(5-cyano-2-fluorophenyl)methyl]morpholine-3-carboxylate (CID 115670726) is methyl 4-[(5-cyano-2-fluorophenyl)methyl]morpholine-3-carboxylate.
What is the SMILES notation for methyl 4-[(5-cyano-2-fluorophenyl)methyl]morpholine-3-carboxylate?
The canonical SMILES for methyl 4-[(5-cyano-2-fluorophenyl)methyl]morpholine-3-carboxylate is COC(=O)C1COCCN1Cc1cc(C#N)ccc1F.
What is the InChIKey of methyl 4-[(5-cyano-2-fluorophenyl)methyl]morpholine-3-carboxylate?
The InChIKey is WPBZDSIJPDPPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3/c1-19-14(18)13-9-20-5-4-17(13)8-11-6-10(7-16)2-3-12(11)15/h2-3,6,13H,4-5,8-9H2,1H3.
What are the key properties of methyl 4-[(5-cyano-2-fluorophenyl)methyl]morpholine-3-carboxylate?
methyl 4-[(5-cyano-2-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-[(5-cyano-2-fluorophenyl)methyl]morpholine-3-carboxylate is sourced from PubChem (CID 115670726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).