methyl (2R,6R)-4-[(3-cyano-4-fluorophenyl)methyl]-6-methylmorpholine-2-carboxylate

C15H17FN2O3 — CID 97320861

IUPACmethyl (2R,6R)-4-[(3-cyano-4-fluorophenyl)methyl]-6-methylmorpholine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(Cc2ccc(F)c(C#N)c2)C[C@@H](C)O1
InChIInChI=1S/C15H17FN2O3/c1-10-7-18(9-14(21-10)15(19)20-2)8-11-3-4-13(16)12(5-11)6-17/h3-5,10,14H,7-9H2,1-2H3/t10-,14-/m1/s1
InChIKeyHQGPFQBKOZUTJC-QMTHXVAHSA-N
MW292.31 g/mol
LogP1.46
Rot. Bonds3

About methyl (2R,6R)-4-[(3-cyano-4-fluorophenyl)methyl]-6-methylmorpholine-2-carboxylate

methyl (2R,6R)-4-[(3-cyano-4-fluorophenyl)methyl]-6-methylmorpholine-2-carboxylate (PubChem CID 97320861) has the molecular formula C15H17FN2O3 and a molecular weight of 292.31 g/mol. Its IUPAC name is methyl (2R,6R)-4-[(3-cyano-4-fluorophenyl)methyl]-6-methylmorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,6R)-4-[(3-cyano-4-fluorophenyl)methyl]-6-methylmorpholine-2-carboxylate
PubChem CID97320861
Molecular FormulaC15H17FN2O3
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC Namemethyl (2R,6R)-4-[(3-cyano-4-fluorophenyl)methyl]-6-methylmorpholine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(Cc2ccc(F)c(C#N)c2)C[C@@H](C)O1
InChIInChI=1S/C15H17FN2O3/c1-10-7-18(9-14(21-10)15(19)20-2)8-11-3-4-13(16)12(5-11)6-17/h3-5,10,14H,7-9H2,1-2H3/t10-,14-/m1/s1
InChIKeyHQGPFQBKOZUTJC-QMTHXVAHSA-N
XLogP1.46
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-5-[[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methyl]benzonitrile
CID 102978174
methyl 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylate
CID 103758264
(3S,4S)-1-[(3-cyano-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxamide
CID 128987189
methyl (6R)-6-methyl-4-[(1-methylpyrazol-4-yl)methyl]morpholine-2-carboxylate
CID 75426549
ethyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68765124
methyl 4-[(3-cyano-4-fluorophenyl)methyl]cyclohexane-1-carboxylate
CID 172582169
methyl (2S,6R)-6-methyl-4-(1,2-oxazol-3-ylmethyl)morpholine-2-carboxylate
CID 97064939
tert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68767674
methyl (2R,6R)-4-ethyl-6-methylmorpholine-2-carboxylate
CID 127003930
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 107882866
5-[(3,4-dimethylpiperazin-1-yl)methyl]-2-fluorobenzonitrile
CID 103865064
5-[(3,3-dimethylpyrrolidin-1-yl)methyl]-2-fluorobenzonitrile
CID 113256188

Frequently Asked Questions

What is the IUPAC name of methyl (2R,6R)-4-[(3-cyano-4-fluorophenyl)methyl]-6-methylmorpholine-2-carboxylate?
The IUPAC name of methyl (2R,6R)-4-[(3-cyano-4-fluorophenyl)methyl]-6-methylmorpholine-2-carboxylate (CID 97320861) is methyl (2R,6R)-4-[(3-cyano-4-fluorophenyl)methyl]-6-methylmorpholine-2-carboxylate.
What is the SMILES notation for methyl (2R,6R)-4-[(3-cyano-4-fluorophenyl)methyl]-6-methylmorpholine-2-carboxylate?
The canonical SMILES for methyl (2R,6R)-4-[(3-cyano-4-fluorophenyl)methyl]-6-methylmorpholine-2-carboxylate is COC(=O)[C@H]1CN(Cc2ccc(F)c(C#N)c2)C[C@@H](C)O1.
What is the InChIKey of methyl (2R,6R)-4-[(3-cyano-4-fluorophenyl)methyl]-6-methylmorpholine-2-carboxylate?
The InChIKey is HQGPFQBKOZUTJC-QMTHXVAHSA-N. The full InChI is InChI=1S/C15H17FN2O3/c1-10-7-18(9-14(21-10)15(19)20-2)8-11-3-4-13(16)12(5-11)6-17/h3-5,10,14H,7-9H2,1-2H3/t10-,14-/m1/s1.
What are the key properties of methyl (2R,6R)-4-[(3-cyano-4-fluorophenyl)methyl]-6-methylmorpholine-2-carboxylate?
methyl (2R,6R)-4-[(3-cyano-4-fluorophenyl)methyl]-6-methylmorpholine-2-carboxylate has a molecular weight of 292.31 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,6R)-4-[(3-cyano-4-fluorophenyl)methyl]-6-methylmorpholine-2-carboxylate is sourced from PubChem (CID 97320861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).