tert-butyl N-[1-(3-cyano-5-fluorophenyl)piperidin-4-yl]carbamate

C17H22FN3O2 — CID 21090458

IUPACtert-butyl N-[1-(3-cyano-5-fluorophenyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cc(F)cc(C#N)c2)CC1
InChIInChI=1S/C17H22FN3O2/c1-17(2,3)23-16(22)20-14-4-6-21(7-5-14)15-9-12(11-19)8-13(18)10-15/h8-10,14H,4-7H2,1-3H3,(H,20,22)
InChIKeyGMWAZYJZVFAZQV-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.19
Rot. Bonds2

About tert-butyl N-[1-(3-cyano-5-fluorophenyl)piperidin-4-yl]carbamate

tert-butyl N-[1-(3-cyano-5-fluorophenyl)piperidin-4-yl]carbamate (PubChem CID 21090458) has the molecular formula C17H22FN3O2 and a molecular weight of 319.38 g/mol. Its IUPAC name is tert-butyl N-[1-(3-cyano-5-fluorophenyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-cyano-5-fluorophenyl)piperidin-4-yl]carbamate
PubChem CID21090458
Molecular FormulaC17H22FN3O2
Molecular Weight319.38 g/mol
Exact Mass319.17
IUPAC Nametert-butyl N-[1-(3-cyano-5-fluorophenyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cc(F)cc(C#N)c2)CC1
InChIInChI=1S/C17H22FN3O2/c1-17(2,3)23-16(22)20-14-4-6-21(7-5-14)15-9-12(11-19)8-13(18)10-15/h8-10,14H,4-7H2,1-3H3,(H,20,22)
InChIKeyGMWAZYJZVFAZQV-UHFFFAOYSA-N
XLogP3.19
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-cyano-5-fluorophenyl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-cyano-5-fluorophenyl)piperidin-4-yl]carbamate (CID 21090458) is tert-butyl N-[1-(3-cyano-5-fluorophenyl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-cyano-5-fluorophenyl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-cyano-5-fluorophenyl)piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2cc(F)cc(C#N)c2)CC1.
What is the InChIKey of tert-butyl N-[1-(3-cyano-5-fluorophenyl)piperidin-4-yl]carbamate?
The InChIKey is GMWAZYJZVFAZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O2/c1-17(2,3)23-16(22)20-14-4-6-21(7-5-14)15-9-12(11-19)8-13(18)10-15/h8-10,14H,4-7H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-[1-(3-cyano-5-fluorophenyl)piperidin-4-yl]carbamate?
tert-butyl N-[1-(3-cyano-5-fluorophenyl)piperidin-4-yl]carbamate has a molecular weight of 319.38 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-cyano-5-fluorophenyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 21090458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).