tert-butyl 2-(cyclopropylmethyl)-4-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate

C23H30F3NO4 — CID 158986571

IUPACtert-butyl 2-(cyclopropylmethyl)-4-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C(C)(CC(=O)c1cc(OCC(F)(F)F)c(C2CC2)cn1)CC1CC1
InChIInChI=1S/C23H30F3NO4/c1-21(2,3)31-20(29)22(4,10-14-5-6-14)11-18(28)17-9-19(30-13-23(24,25)26)16(12-27-17)15-7-8-15/h9,12,14-15H,5-8,10-11,13H2,1-4H3
InChIKeyJPQIIFSAFGGMAT-UHFFFAOYSA-N
MW441.49 g/mol
LogP5.62
Rot. Bonds9

About tert-butyl 2-(cyclopropylmethyl)-4-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate

tert-butyl 2-(cyclopropylmethyl)-4-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate (PubChem CID 158986571) has the molecular formula C23H30F3NO4 and a molecular weight of 441.49 g/mol. Its IUPAC name is tert-butyl 2-(cyclopropylmethyl)-4-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 2-(cyclopropylmethyl)-4-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate
PubChem CID158986571
Molecular FormulaC23H30F3NO4
Molecular Weight441.49 g/mol
Exact Mass441.21
IUPAC Nametert-butyl 2-(cyclopropylmethyl)-4-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C(C)(CC(=O)c1cc(OCC(F)(F)F)c(C2CC2)cn1)CC1CC1
InChIInChI=1S/C23H30F3NO4/c1-21(2,3)31-20(29)22(4,10-14-5-6-14)11-18(28)17-9-19(30-13-23(24,25)26)16(12-27-17)15-7-8-15/h9,12,14-15H,5-8,10-11,13H2,1-4H3
InChIKeyJPQIIFSAFGGMAT-UHFFFAOYSA-N
XLogP5.62
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.49
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(cyclopropylmethyl)-4-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate?
The IUPAC name of tert-butyl 2-(cyclopropylmethyl)-4-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate (CID 158986571) is tert-butyl 2-(cyclopropylmethyl)-4-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate.
What is the SMILES notation for tert-butyl 2-(cyclopropylmethyl)-4-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate?
The canonical SMILES for tert-butyl 2-(cyclopropylmethyl)-4-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate is CC(C)(C)OC(=O)C(C)(CC(=O)c1cc(OCC(F)(F)F)c(C2CC2)cn1)CC1CC1.
What is the InChIKey of tert-butyl 2-(cyclopropylmethyl)-4-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate?
The InChIKey is JPQIIFSAFGGMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3NO4/c1-21(2,3)31-20(29)22(4,10-14-5-6-14)11-18(28)17-9-19(30-13-23(24,25)26)16(12-27-17)15-7-8-15/h9,12,14-15H,5-8,10-11,13H2,1-4H3.
What are the key properties of tert-butyl 2-(cyclopropylmethyl)-4-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate?
tert-butyl 2-(cyclopropylmethyl)-4-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate has a molecular weight of 441.49 g/mol, XLogP of 5.62, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(cyclopropylmethyl)-4-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate is sourced from PubChem (CID 158986571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).