tert-butyl (3S)-4-[[(2S,4R)-5-oxo-4-(pyridin-3-ylmethyl)oxolan-2-yl]methyl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate

C23H31F3N4O5 — CID 59108663

IUPACtert-butyl (3S)-4-[[(2S,4R)-5-oxo-4-(pyridin-3-ylmethyl)oxolan-2-yl]methyl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C[C@@H]2C[C@@H](Cc3cccnc3)C(=O)O2)[C@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C23H31F3N4O5/c1-22(2,3)35-21(33)30-8-7-29(18(13-30)19(31)28-14-23(24,25)26)12-17-10-16(20(32)34-17)9-15-5-4-6-27-11-15/h4-6,11,16-18H,7-10,12-14H2,1-3H3,(H,28,31)/t16-,17+,18+/m1/s1
InChIKeyKJMNLYLKSZFUQE-SQNIBIBYSA-N
MW500.52 g/mol
LogP2.16
Rot. Bonds6

About tert-butyl (3S)-4-[[(2S,4R)-5-oxo-4-(pyridin-3-ylmethyl)oxolan-2-yl]methyl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate

tert-butyl (3S)-4-[[(2S,4R)-5-oxo-4-(pyridin-3-ylmethyl)oxolan-2-yl]methyl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate (PubChem CID 59108663) has the molecular formula C23H31F3N4O5 and a molecular weight of 500.52 g/mol. Its IUPAC name is tert-butyl (3S)-4-[[(2S,4R)-5-oxo-4-(pyridin-3-ylmethyl)oxolan-2-yl]methyl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[[(2S,4R)-5-oxo-4-(pyridin-3-ylmethyl)oxolan-2-yl]methyl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
PubChem CID59108663
Molecular FormulaC23H31F3N4O5
Molecular Weight500.52 g/mol
Exact Mass500.22
IUPAC Nametert-butyl (3S)-4-[[(2S,4R)-5-oxo-4-(pyridin-3-ylmethyl)oxolan-2-yl]methyl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C[C@@H]2C[C@@H](Cc3cccnc3)C(=O)O2)[C@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C23H31F3N4O5/c1-22(2,3)35-21(33)30-8-7-29(18(13-30)19(31)28-14-23(24,25)26)12-17-10-16(20(32)34-17)9-15-5-4-6-27-11-15/h4-6,11,16-18H,7-10,12-14H2,1-3H3,(H,28,31)/t16-,17+,18+/m1/s1
InChIKeyKJMNLYLKSZFUQE-SQNIBIBYSA-N
XLogP2.16
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[[(2S,4R)-5-oxo-4-(pyridin-3-ylmethyl)oxolan-2-yl]methyl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[[(2S,4R)-5-oxo-4-(pyridin-3-ylmethyl)oxolan-2-yl]methyl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate (CID 59108663) is tert-butyl (3S)-4-[[(2S,4R)-5-oxo-4-(pyridin-3-ylmethyl)oxolan-2-yl]methyl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[[(2S,4R)-5-oxo-4-(pyridin-3-ylmethyl)oxolan-2-yl]methyl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[[(2S,4R)-5-oxo-4-(pyridin-3-ylmethyl)oxolan-2-yl]methyl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C[C@@H]2C[C@@H](Cc3cccnc3)C(=O)O2)[C@H](C(=O)NCC(F)(F)F)C1.
What is the InChIKey of tert-butyl (3S)-4-[[(2S,4R)-5-oxo-4-(pyridin-3-ylmethyl)oxolan-2-yl]methyl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The InChIKey is KJMNLYLKSZFUQE-SQNIBIBYSA-N. The full InChI is InChI=1S/C23H31F3N4O5/c1-22(2,3)35-21(33)30-8-7-29(18(13-30)19(31)28-14-23(24,25)26)12-17-10-16(20(32)34-17)9-15-5-4-6-27-11-15/h4-6,11,16-18H,7-10,12-14H2,1-3H3,(H,28,31)/t16-,17+,18+/m1/s1.
What are the key properties of tert-butyl (3S)-4-[[(2S,4R)-5-oxo-4-(pyridin-3-ylmethyl)oxolan-2-yl]methyl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
tert-butyl (3S)-4-[[(2S,4R)-5-oxo-4-(pyridin-3-ylmethyl)oxolan-2-yl]methyl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate has a molecular weight of 500.52 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[[(2S,4R)-5-oxo-4-(pyridin-3-ylmethyl)oxolan-2-yl]methyl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 59108663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).