ethyl 4-(cyanomethyl)-4-fluoropiperidine-1-carboxylate

C10H15FN2O2 — CID 177326678

IUPACethyl 4-(cyanomethyl)-4-fluoropiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(F)(CC#N)CC1
InChIInChI=1S/C10H15FN2O2/c1-2-15-9(14)13-7-4-10(11,3-6-12)5-8-13/h2-5,7-8H2,1H3
InChIKeyKKHCJIYNCPWALF-UHFFFAOYSA-N
MW214.24 g/mol
LogP1.86
Rot. Bonds2

About ethyl 4-(cyanomethyl)-4-fluoropiperidine-1-carboxylate

ethyl 4-(cyanomethyl)-4-fluoropiperidine-1-carboxylate (PubChem CID 177326678) has the molecular formula C10H15FN2O2 and a molecular weight of 214.24 g/mol. Its IUPAC name is ethyl 4-(cyanomethyl)-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(cyanomethyl)-4-fluoropiperidine-1-carboxylate
PubChem CID177326678
Molecular FormulaC10H15FN2O2
Molecular Weight214.24 g/mol
Exact Mass214.11
IUPAC Nameethyl 4-(cyanomethyl)-4-fluoropiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(F)(CC#N)CC1
InChIInChI=1S/C10H15FN2O2/c1-2-15-9(14)13-7-4-10(11,3-6-12)5-8-13/h2-5,7-8H2,1H3
InChIKeyKKHCJIYNCPWALF-UHFFFAOYSA-N
XLogP1.86
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-amino-3-(cyanomethyl)pyrrolidine-1-carboxylate
CID 69036454
1-O-tert-butyl 4-O-ethyl 4-(cyanomethyl)piperidine-1,4-dicarboxylate;hydrochloride
CID 77230486
methyl 4-fluoro-4-prop-2-ynylpiperidine-1-carboxylate
CID 175259340
ethyl azetidine-1-carboxylate
CID 14088501
ethyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 70795313
tert-butyl 4-(cyanomethyl)-4-methoxypiperidine-1-carboxylate
CID 101392924
ethyl 4-hydroxy-4-methylazepane-1-carboxylate
CID 107406895
ethyl 3,3-difluoropiperidine-1-carboxylate
CID 118335614
ethyl azacycloundecane-1-carboxylate
CID 67670496
ethyl pyrrolidine-1-carboxylate;methanol
CID 153400940
ethyl 4-carbamoylpiperazine-1-carboxylate
CID 82076471
tert-butyl 3-(cyanomethyl)-3-ethylpyrrolidine-1-carboxylate
CID 130137418

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(cyanomethyl)-4-fluoropiperidine-1-carboxylate?
The IUPAC name of ethyl 4-(cyanomethyl)-4-fluoropiperidine-1-carboxylate (CID 177326678) is ethyl 4-(cyanomethyl)-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(cyanomethyl)-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(cyanomethyl)-4-fluoropiperidine-1-carboxylate is CCOC(=O)N1CCC(F)(CC#N)CC1.
What is the InChIKey of ethyl 4-(cyanomethyl)-4-fluoropiperidine-1-carboxylate?
The InChIKey is KKHCJIYNCPWALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FN2O2/c1-2-15-9(14)13-7-4-10(11,3-6-12)5-8-13/h2-5,7-8H2,1H3.
What are the key properties of ethyl 4-(cyanomethyl)-4-fluoropiperidine-1-carboxylate?
ethyl 4-(cyanomethyl)-4-fluoropiperidine-1-carboxylate has a molecular weight of 214.24 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cyanomethyl)-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 177326678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).