methyl 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylate

C15H17FN2O2 — CID 103758264

IUPACmethyl 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2ccc(F)c(C#N)c2)CC1
InChIInChI=1S/C15H17FN2O2/c1-20-15(19)12-4-6-18(7-5-12)10-11-2-3-14(16)13(8-11)9-17/h2-3,8,12H,4-7,10H2,1H3
InChIKeyIUCZXXZPQHNXRQ-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.08
Rot. Bonds3

About methyl 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylate

methyl 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylate (PubChem CID 103758264) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is methyl 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylate
PubChem CID103758264
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Namemethyl 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2ccc(F)c(C#N)c2)CC1
InChIInChI=1S/C15H17FN2O2/c1-20-15(19)12-4-6-18(7-5-12)10-11-2-3-14(16)13(8-11)9-17/h2-3,8,12H,4-7,10H2,1H3
InChIKeyIUCZXXZPQHNXRQ-UHFFFAOYSA-N
XLogP2.08
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 107882866
methyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate
CID 78912325
methyl 4-[(3-cyano-4-fluorophenyl)methyl]cyclohexane-1-carboxylate
CID 172582169
methyl 1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carboxylate
CID 24702391
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 113256160
methyl (2R,6R)-4-[(3-cyano-4-fluorophenyl)methyl]-6-methylmorpholine-2-carboxylate
CID 97320861
ethyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68765124
5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-fluorobenzonitrile
CID 107883133
tert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68767674
methyl 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]piperidine-4-carboxylate
CID 63383148
2-fluoro-5-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 113256193
methyl 1-(2-cyano-4-fluorophenyl)piperidine-4-carboxylate
CID 63673144

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylate (CID 103758264) is methyl 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylate is COC(=O)C1CCN(Cc2ccc(F)c(C#N)c2)CC1.
What is the InChIKey of methyl 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylate?
The InChIKey is IUCZXXZPQHNXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c1-20-15(19)12-4-6-18(7-5-12)10-11-2-3-14(16)13(8-11)9-17/h2-3,8,12H,4-7,10H2,1H3.
What are the key properties of methyl 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylate?
methyl 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylate has a molecular weight of 276.31 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 103758264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).