tert-butyl (2S)-4-[3-bromo-5-(2-fluoroethoxy)phenyl]-2-(2-hydroxyethyl)-5-oxopiperazine-1-carboxylate

C19H26BrFN2O5 — CID 54268793

IUPACtert-butyl (2S)-4-[3-bromo-5-(2-fluoroethoxy)phenyl]-2-(2-hydroxyethyl)-5-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)N(c2cc(Br)cc(OCCF)c2)C[C@@H]1CCO
InChIInChI=1S/C19H26BrFN2O5/c1-19(2,3)28-18(26)23-12-17(25)22(11-14(23)4-6-24)15-8-13(20)9-16(10-15)27-7-5-21/h8-10,14,24H,4-7,11-12H2,1-3H3/t14-/m0/s1
InChIKeyRIRHUSSBMSEUKS-AWEZNQCLSA-N
MW461.33 g/mol
LogP3.13
Rot. Bonds6

About tert-butyl (2S)-4-[3-bromo-5-(2-fluoroethoxy)phenyl]-2-(2-hydroxyethyl)-5-oxopiperazine-1-carboxylate

tert-butyl (2S)-4-[3-bromo-5-(2-fluoroethoxy)phenyl]-2-(2-hydroxyethyl)-5-oxopiperazine-1-carboxylate (PubChem CID 54268793) has the molecular formula C19H26BrFN2O5 and a molecular weight of 461.33 g/mol. Its IUPAC name is tert-butyl (2S)-4-[3-bromo-5-(2-fluoroethoxy)phenyl]-2-(2-hydroxyethyl)-5-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[3-bromo-5-(2-fluoroethoxy)phenyl]-2-(2-hydroxyethyl)-5-oxopiperazine-1-carboxylate
PubChem CID54268793
Molecular FormulaC19H26BrFN2O5
Molecular Weight461.33 g/mol
Exact Mass460.10
IUPAC Nametert-butyl (2S)-4-[3-bromo-5-(2-fluoroethoxy)phenyl]-2-(2-hydroxyethyl)-5-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)N(c2cc(Br)cc(OCCF)c2)C[C@@H]1CCO
InChIInChI=1S/C19H26BrFN2O5/c1-19(2,3)28-18(26)23-12-17(25)22(11-14(23)4-6-24)15-8-13(20)9-16(10-15)27-7-5-21/h8-10,14,24H,4-7,11-12H2,1-3H3/t14-/m0/s1
InChIKeyRIRHUSSBMSEUKS-AWEZNQCLSA-N
XLogP3.13
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.33
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[3-bromo-5-(2-fluoroethoxy)phenyl]-2-(2-hydroxyethyl)-5-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[3-bromo-5-(2-fluoroethoxy)phenyl]-2-(2-hydroxyethyl)-5-oxopiperazine-1-carboxylate (CID 54268793) is tert-butyl (2S)-4-[3-bromo-5-(2-fluoroethoxy)phenyl]-2-(2-hydroxyethyl)-5-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[3-bromo-5-(2-fluoroethoxy)phenyl]-2-(2-hydroxyethyl)-5-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[3-bromo-5-(2-fluoroethoxy)phenyl]-2-(2-hydroxyethyl)-5-oxopiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CC(=O)N(c2cc(Br)cc(OCCF)c2)C[C@@H]1CCO.
What is the InChIKey of tert-butyl (2S)-4-[3-bromo-5-(2-fluoroethoxy)phenyl]-2-(2-hydroxyethyl)-5-oxopiperazine-1-carboxylate?
The InChIKey is RIRHUSSBMSEUKS-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H26BrFN2O5/c1-19(2,3)28-18(26)23-12-17(25)22(11-14(23)4-6-24)15-8-13(20)9-16(10-15)27-7-5-21/h8-10,14,24H,4-7,11-12H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[3-bromo-5-(2-fluoroethoxy)phenyl]-2-(2-hydroxyethyl)-5-oxopiperazine-1-carboxylate?
tert-butyl (2S)-4-[3-bromo-5-(2-fluoroethoxy)phenyl]-2-(2-hydroxyethyl)-5-oxopiperazine-1-carboxylate has a molecular weight of 461.33 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[3-bromo-5-(2-fluoroethoxy)phenyl]-2-(2-hydroxyethyl)-5-oxopiperazine-1-carboxylate is sourced from PubChem (CID 54268793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).