benzyl 4-[(2-cyclohexylidene-2-fluoroethyl)amino]piperidine-1-carboxylate

C21H29FN2O2 — CID 23646099

IUPACbenzyl 4-[(2-cyclohexylidene-2-fluoroethyl)amino]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(NCC(F)=C2CCCCC2)CC1
InChIInChI=1S/C21H29FN2O2/c22-20(18-9-5-2-6-10-18)15-23-19-11-13-24(14-12-19)21(25)26-16-17-7-3-1-4-8-17/h1,3-4,7-8,19,23H,2,5-6,9-16H2
InChIKeyGTNIFCCGVXUZTB-UHFFFAOYSA-N
MW360.47 g/mol
LogP4.56
Rot. Bonds5

About benzyl 4-[(2-cyclohexylidene-2-fluoroethyl)amino]piperidine-1-carboxylate

benzyl 4-[(2-cyclohexylidene-2-fluoroethyl)amino]piperidine-1-carboxylate (PubChem CID 23646099) has the molecular formula C21H29FN2O2 and a molecular weight of 360.47 g/mol. Its IUPAC name is benzyl 4-[(2-cyclohexylidene-2-fluoroethyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(2-cyclohexylidene-2-fluoroethyl)amino]piperidine-1-carboxylate
PubChem CID23646099
Molecular FormulaC21H29FN2O2
Molecular Weight360.47 g/mol
Exact Mass360.22
IUPAC Namebenzyl 4-[(2-cyclohexylidene-2-fluoroethyl)amino]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(NCC(F)=C2CCCCC2)CC1
InChIInChI=1S/C21H29FN2O2/c22-20(18-9-5-2-6-10-18)15-23-19-11-13-24(14-12-19)21(25)26-16-17-7-3-1-4-8-17/h1,3-4,7-8,19,23H,2,5-6,9-16H2
InChIKeyGTNIFCCGVXUZTB-UHFFFAOYSA-N
XLogP4.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(2-cyclohexylidene-2-fluoroethyl)amino]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[(2-cyclohexylidene-2-fluoroethyl)amino]piperidine-1-carboxylate (CID 23646099) is benzyl 4-[(2-cyclohexylidene-2-fluoroethyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(2-cyclohexylidene-2-fluoroethyl)amino]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[(2-cyclohexylidene-2-fluoroethyl)amino]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(NCC(F)=C2CCCCC2)CC1.
What is the InChIKey of benzyl 4-[(2-cyclohexylidene-2-fluoroethyl)amino]piperidine-1-carboxylate?
The InChIKey is GTNIFCCGVXUZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O2/c22-20(18-9-5-2-6-10-18)15-23-19-11-13-24(14-12-19)21(25)26-16-17-7-3-1-4-8-17/h1,3-4,7-8,19,23H,2,5-6,9-16H2.
What are the key properties of benzyl 4-[(2-cyclohexylidene-2-fluoroethyl)amino]piperidine-1-carboxylate?
benzyl 4-[(2-cyclohexylidene-2-fluoroethyl)amino]piperidine-1-carboxylate has a molecular weight of 360.47 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(2-cyclohexylidene-2-fluoroethyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 23646099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).