tert-butyl N-[1-[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-2-yl]ethyl]carbamate

C22H31FN2O4 — CID 47092142

IUPACtert-butyl N-[1-[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-2-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C1CCCCN1C(=O)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C22H31FN2O4/c1-15(24-21(28)29-22(2,3)4)18-7-5-6-14-25(18)20(27)13-12-19(26)16-8-10-17(23)11-9-16/h8-11,15,18H,5-7,12-14H2,1-4H3,(H,24,28)
InChIKeyUORFMVMJUAXIOV-UHFFFAOYSA-N
MW406.50 g/mol
LogP4.08
Rot. Bonds6

About tert-butyl N-[1-[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-2-yl]ethyl]carbamate

tert-butyl N-[1-[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-2-yl]ethyl]carbamate (PubChem CID 47092142) has the molecular formula C22H31FN2O4 and a molecular weight of 406.50 g/mol. Its IUPAC name is tert-butyl N-[1-[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-2-yl]ethyl]carbamate
PubChem CID47092142
Molecular FormulaC22H31FN2O4
Molecular Weight406.50 g/mol
Exact Mass406.23
IUPAC Nametert-butyl N-[1-[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-2-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C1CCCCN1C(=O)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C22H31FN2O4/c1-15(24-21(28)29-22(2,3)4)18-7-5-6-14-25(18)20(27)13-12-19(26)16-8-10-17(23)11-9-16/h8-11,15,18H,5-7,12-14H2,1-4H3,(H,24,28)
InChIKeyUORFMVMJUAXIOV-UHFFFAOYSA-N
XLogP4.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 54.08
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-[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-2-yl]ethyl]carbamate (CID 47092142) is tert-butyl N-[1-[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-2-yl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)C1CCCCN1C(=O)CCC(=O)c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[1-[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-2-yl]ethyl]carbamate?
The InChIKey is UORFMVMJUAXIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN2O4/c1-15(24-21(28)29-22(2,3)4)18-7-5-6-14-25(18)20(27)13-12-19(26)16-8-10-17(23)11-9-16/h8-11,15,18H,5-7,12-14H2,1-4H3,(H,24,28).
What are the key properties of tert-butyl N-[1-[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-2-yl]ethyl]carbamate?
tert-butyl N-[1-[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-2-yl]ethyl]carbamate has a molecular weight of 406.50 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-2-yl]ethyl]carbamate is sourced from PubChem (CID 47092142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).