tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate

C32H40Br2F2N4O6 — CID 175880557

IUPACtert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(Br)cc2F)C(=O)C1.CC(C)(C)OC(=O)N1CCN(Cc2ccc(Br)cc2F)C(=O)C1
InChIInChI=1S/2C16H20BrFN2O3/c2*1-16(2,3)23-15(22)20-7-6-19(14(21)10-20)9-11-4-5-12(17)8-13(11)18/h2*4-5,8H,6-7,9-10H2,1-3H3
InChIKeyGTCDWJNUXKVHRT-UHFFFAOYSA-N
MW774.50 g/mol
LogP6.34
Rot. Bonds4

About tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate

tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate (PubChem CID 175880557) has the molecular formula C32H40Br2F2N4O6 and a molecular weight of 774.50 g/mol. Its IUPAC name is tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate
PubChem CID175880557
Molecular FormulaC32H40Br2F2N4O6
Molecular Weight774.50 g/mol
Exact Mass772.13
IUPAC Nametert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(Br)cc2F)C(=O)C1.CC(C)(C)OC(=O)N1CCN(Cc2ccc(Br)cc2F)C(=O)C1
InChIInChI=1S/2C16H20BrFN2O3/c2*1-16(2,3)23-15(22)20-7-6-19(14(21)10-20)9-11-4-5-12(17)8-13(11)18/h2*4-5,8H,6-7,9-10H2,1-3H3
InChIKeyGTCDWJNUXKVHRT-UHFFFAOYSA-N
XLogP6.34
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.50
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-2-fluorobenzaldehyde;tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate
CID 159627076
tert-butyl 4-[[4-(2-aminoethyl)phenyl]methyl]-3-oxopiperazine-1-carboxylate
CID 59239841
tert-butyl 3-oxo-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71304664
tert-butyl 4-(1-benzothiophen-3-ylmethyl)-3-oxopiperazine-1-carboxylate
CID 90062129
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
tert-butyl 4-[(4-nitrophenyl)methyl]-3-oxopiperazine-1-carboxylate
CID 23447601
tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118378621
tert-butyl 4-[5-[(4-bromo-2-fluorophenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
CID 67037362
tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]carbamate
CID 60512993
tert-butyl 4-[2-(4-bromo-3-fluorophenyl)acetyl]piperazine-1-carboxylate
CID 156792768
tert-butyl 4-decyl-3-oxopiperazine-1-carboxylate
CID 70137747
1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrrolidin-2-one
CID 63101118

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate (CID 175880557) is tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(Br)cc2F)C(=O)C1.CC(C)(C)OC(=O)N1CCN(Cc2ccc(Br)cc2F)C(=O)C1.
What is the InChIKey of tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate?
The InChIKey is GTCDWJNUXKVHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H20BrFN2O3/c2*1-16(2,3)23-15(22)20-7-6-19(14(21)10-20)9-11-4-5-12(17)8-13(11)18/h2*4-5,8H,6-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate?
tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 774.50 g/mol, XLogP of 6.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 175880557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).