tert-butyl (2R)-4-[(2R)-2-(4-fluoro-5-methyl-2-pyridinyl)-2-(4-methoxycarbonyl-2,5-dimethylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate

C28H38FN3O5 — CID 178150992

IUPACtert-butyl (2R)-4-[(2R)-2-(4-fluoro-5-methyl-2-pyridinyl)-2-(4-methoxycarbonyl-2,5-dimethylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
SMILESCOC(=O)c1cc(C)c(O[C@H](CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c2cc(F)c(C)cn2)cc1C
InChIInChI=1S/C28H38FN3O5/c1-17-12-24(18(2)11-21(17)26(33)35-8)36-25(23-13-22(29)19(3)14-30-23)16-31-9-10-32(20(4)15-31)27(34)37-28(5,6)7/h11-14,20,25H,9-10,15-16H2,1-8H3/t20-,25-/m1/s1
InChIKeyFBYBTQQGIHWTOM-CJFMBICVSA-N
MW515.63 g/mol
LogP4.99
Rot. Bonds6

About tert-butyl (2R)-4-[(2R)-2-(4-fluoro-5-methyl-2-pyridinyl)-2-(4-methoxycarbonyl-2,5-dimethylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[(2R)-2-(4-fluoro-5-methyl-2-pyridinyl)-2-(4-methoxycarbonyl-2,5-dimethylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate (PubChem CID 178150992) has the molecular formula C28H38FN3O5 and a molecular weight of 515.63 g/mol. Its IUPAC name is tert-butyl (2R)-4-[(2R)-2-(4-fluoro-5-methyl-2-pyridinyl)-2-(4-methoxycarbonyl-2,5-dimethylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[(2R)-2-(4-fluoro-5-methyl-2-pyridinyl)-2-(4-methoxycarbonyl-2,5-dimethylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
PubChem CID178150992
Molecular FormulaC28H38FN3O5
Molecular Weight515.63 g/mol
Exact Mass515.28
IUPAC Nametert-butyl (2R)-4-[(2R)-2-(4-fluoro-5-methyl-2-pyridinyl)-2-(4-methoxycarbonyl-2,5-dimethylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
SMILESCOC(=O)c1cc(C)c(O[C@H](CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c2cc(F)c(C)cn2)cc1C
InChIInChI=1S/C28H38FN3O5/c1-17-12-24(18(2)11-21(17)26(33)35-8)36-25(23-13-22(29)19(3)14-30-23)16-31-9-10-32(20(4)15-31)27(34)37-28(5,6)7/h11-14,20,25H,9-10,15-16H2,1-8H3/t20-,25-/m1/s1
InChIKeyFBYBTQQGIHWTOM-CJFMBICVSA-N
XLogP4.99
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.63
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[(2R)-2-(4-fluoro-5-methyl-2-pyridinyl)-2-(4-methoxycarbonyl-2,5-dimethylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[(2R)-2-(4-fluoro-5-methyl-2-pyridinyl)-2-(4-methoxycarbonyl-2,5-dimethylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate (CID 178150992) is tert-butyl (2R)-4-[(2R)-2-(4-fluoro-5-methyl-2-pyridinyl)-2-(4-methoxycarbonyl-2,5-dimethylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[(2R)-2-(4-fluoro-5-methyl-2-pyridinyl)-2-(4-methoxycarbonyl-2,5-dimethylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[(2R)-2-(4-fluoro-5-methyl-2-pyridinyl)-2-(4-methoxycarbonyl-2,5-dimethylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate is COC(=O)c1cc(C)c(O[C@H](CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c2cc(F)c(C)cn2)cc1C.
What is the InChIKey of tert-butyl (2R)-4-[(2R)-2-(4-fluoro-5-methyl-2-pyridinyl)-2-(4-methoxycarbonyl-2,5-dimethylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is FBYBTQQGIHWTOM-CJFMBICVSA-N. The full InChI is InChI=1S/C28H38FN3O5/c1-17-12-24(18(2)11-21(17)26(33)35-8)36-25(23-13-22(29)19(3)14-30-23)16-31-9-10-32(20(4)15-31)27(34)37-28(5,6)7/h11-14,20,25H,9-10,15-16H2,1-8H3/t20-,25-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[(2R)-2-(4-fluoro-5-methyl-2-pyridinyl)-2-(4-methoxycarbonyl-2,5-dimethylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[(2R)-2-(4-fluoro-5-methyl-2-pyridinyl)-2-(4-methoxycarbonyl-2,5-dimethylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 515.63 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[(2R)-2-(4-fluoro-5-methyl-2-pyridinyl)-2-(4-methoxycarbonyl-2,5-dimethylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 178150992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).