tert-butyl (2S)-4-[2-(4-bromo-3-fluorophenyl)acetyl]-2-methylpiperazine-1-carboxylate

C18H24BrFN2O3 — CID 176515872

IUPACtert-butyl (2S)-4-[2-(4-bromo-3-fluorophenyl)acetyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)Cc2ccc(Br)c(F)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H24BrFN2O3/c1-12-11-21(7-8-22(12)17(24)25-18(2,3)4)16(23)10-13-5-6-14(19)15(20)9-13/h5-6,9,12H,7-8,10-11H2,1-4H3/t12-/m0/s1
InChIKeyMNVZVNFCKVVBNG-LBPRGKRZSA-N
MW415.30 g/mol
LogP3.60
Rot. Bonds2

About tert-butyl (2S)-4-[2-(4-bromo-3-fluorophenyl)acetyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-[2-(4-bromo-3-fluorophenyl)acetyl]-2-methylpiperazine-1-carboxylate (PubChem CID 176515872) has the molecular formula C18H24BrFN2O3 and a molecular weight of 415.30 g/mol. Its IUPAC name is tert-butyl (2S)-4-[2-(4-bromo-3-fluorophenyl)acetyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[2-(4-bromo-3-fluorophenyl)acetyl]-2-methylpiperazine-1-carboxylate
PubChem CID176515872
Molecular FormulaC18H24BrFN2O3
Molecular Weight415.30 g/mol
Exact Mass414.10
IUPAC Nametert-butyl (2S)-4-[2-(4-bromo-3-fluorophenyl)acetyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)Cc2ccc(Br)c(F)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H24BrFN2O3/c1-12-11-21(7-8-22(12)17(24)25-18(2,3)4)16(23)10-13-5-6-14(19)15(20)9-13/h5-6,9,12H,7-8,10-11H2,1-4H3/t12-/m0/s1
InChIKeyMNVZVNFCKVVBNG-LBPRGKRZSA-N
XLogP3.60
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[2-(4-bromo-3-fluorophenyl)acetyl]piperazine-1-carboxylate
CID 156792768
tert-butyl (2S)-4-(4-bromo-2,3-difluorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 168511291
tert-butyl (2R)-4-(4-bromo-2-chloro-5-fluorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 176730218
tert-butyl 4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylate
CID 75631900
tert-butyl (2R)-4-(3-bromo-5-fluoro-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 176513331
tert-butyl (2R)-4-(4-bromo-2,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 178100462
tert-butyl (2S)-4-[4-bromo-3-(difluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate
CID 170918959
tert-butyl (2S)-4-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-2-methylpiperazine-1-carboxylate
CID 170456807
tert-butyl 4-(2-aminoacetyl)-2-methylpiperazine-1-carboxylate
CID 66568135
tert-butyl 3-[(4-bromo-3-fluorophenyl)methylamino]azetidine-1-carboxylate
CID 107241799
tert-butyl (2S)-4-(2-bromo-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 168509848
tert-butyl 4-[3-bromo-4-(trifluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate
CID 176508171

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[2-(4-bromo-3-fluorophenyl)acetyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[2-(4-bromo-3-fluorophenyl)acetyl]-2-methylpiperazine-1-carboxylate (CID 176515872) is tert-butyl (2S)-4-[2-(4-bromo-3-fluorophenyl)acetyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[2-(4-bromo-3-fluorophenyl)acetyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[2-(4-bromo-3-fluorophenyl)acetyl]-2-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)Cc2ccc(Br)c(F)c2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-[2-(4-bromo-3-fluorophenyl)acetyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is MNVZVNFCKVVBNG-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H24BrFN2O3/c1-12-11-21(7-8-22(12)17(24)25-18(2,3)4)16(23)10-13-5-6-14(19)15(20)9-13/h5-6,9,12H,7-8,10-11H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[2-(4-bromo-3-fluorophenyl)acetyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-[2-(4-bromo-3-fluorophenyl)acetyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 415.30 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[2-(4-bromo-3-fluorophenyl)acetyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 176515872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).