tert-butyl N-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]carbamate

C14H17F3N2O3 — CID 129078730

IUPACtert-butyl N-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2[nH]c(=O)cc(C(F)(F)F)c21
InChIInChI=1S/C14H17F3N2O3/c1-13(2,3)22-12(21)19-9-5-4-8-11(9)7(14(15,16)17)6-10(20)18-8/h6,9H,4-5H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyPUZVNHPAUAOPJL-UHFFFAOYSA-N
MW318.30 g/mol
LogP2.91
Rot. Bonds1

About tert-butyl N-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]carbamate

tert-butyl N-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]carbamate (PubChem CID 129078730) has the molecular formula C14H17F3N2O3 and a molecular weight of 318.30 g/mol. Its IUPAC name is tert-butyl N-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]carbamate
PubChem CID129078730
Molecular FormulaC14H17F3N2O3
Molecular Weight318.30 g/mol
Exact Mass318.12
IUPAC Nametert-butyl N-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2[nH]c(=O)cc(C(F)(F)F)c21
InChIInChI=1S/C14H17F3N2O3/c1-13(2,3)22-12(21)19-9-5-4-8-11(9)7(14(15,16)17)6-10(20)18-8/h6,9H,4-5H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyPUZVNHPAUAOPJL-UHFFFAOYSA-N
XLogP2.91
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]carbamate?
The IUPAC name of tert-butyl N-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]carbamate (CID 129078730) is tert-butyl N-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]carbamate is CC(C)(C)OC(=O)NC1CCc2[nH]c(=O)cc(C(F)(F)F)c21.
What is the InChIKey of tert-butyl N-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]carbamate?
The InChIKey is PUZVNHPAUAOPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O3/c1-13(2,3)22-12(21)19-9-5-4-8-11(9)7(14(15,16)17)6-10(20)18-8/h6,9H,4-5H2,1-3H3,(H,18,20)(H,19,21).
What are the key properties of tert-butyl N-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]carbamate?
tert-butyl N-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]carbamate has a molecular weight of 318.30 g/mol, XLogP of 2.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-5-yl]carbamate is sourced from PubChem (CID 129078730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).