tert-butyl (2S)-4-[4-bromo-3-(difluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate

C18H23BrF2N2O3 — CID 170918959

IUPACtert-butyl (2S)-4-[4-bromo-3-(difluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)c2ccc(Br)c(C(F)F)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23BrF2N2O3/c1-11-10-22(7-8-23(11)17(25)26-18(2,3)4)16(24)12-5-6-14(19)13(9-12)15(20)21/h5-6,9,11,15H,7-8,10H2,1-4H3/t11-/m0/s1
InChIKeyPLEQKGOXGYGBMC-NSHDSACASA-N
MW433.29 g/mol
LogP4.47
Rot. Bonds2

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

tert-butyl (2S)-4-[4-bromo-3-(difluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate (PubChem CID 170918959) has the molecular formula C18H23BrF2N2O3 and a molecular weight of 433.29 g/mol. Its IUPAC name is tert-butyl (2S)-4-[4-bromo-3-(difluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[4-bromo-3-(difluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate
PubChem CID170918959
Molecular FormulaC18H23BrF2N2O3
Molecular Weight433.29 g/mol
Exact Mass432.09
IUPAC Nametert-butyl (2S)-4-[4-bromo-3-(difluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)c2ccc(Br)c(C(F)F)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23BrF2N2O3/c1-11-10-22(7-8-23(11)17(25)26-18(2,3)4)16(24)12-5-6-14(19)13(9-12)15(20)21/h5-6,9,11,15H,7-8,10H2,1-4H3/t11-/m0/s1
InChIKeyPLEQKGOXGYGBMC-NSHDSACASA-N
XLogP4.47
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.29
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[3-bromo-4-(trifluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate
CID 176508171
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CID 95777639
tert-butyl (2S)-4-(2-bromo-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 168509848
tert-butyl (2R)-4-(3-bromo-5-fluoro-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 176513331
tert-butyl (2S)-4-(4-bromo-2,3-difluorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 168511291
tert-butyl (2S)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-methylpiperazine-1-carboxylate
CID 97176952
tert-butyl (2S)-4-(3-amino-4-propan-2-yloxybenzoyl)-2-methylpiperazine-1-carboxylate
CID 171933191
tert-butyl 4-(3-amino-4-propan-2-yloxybenzoyl)-2-methylpiperazine-1-carboxylate
CID 171933189
tert-butyl (2R)-4-(4-bromo-2-chloro-5-fluorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 176730218
tert-butyl (2S)-4-[2-(4-bromo-3-fluorophenyl)acetyl]-2-methylpiperazine-1-carboxylate
CID 176515872
tert-butyl 4-(4-bromo-1,3-thiazole-2-carbonyl)-2-methylpiperazine-1-carboxylate
CID 175469661
tert-butyl (2S)-4-(3-amino-4-phenylmethoxybenzoyl)-2-methylpiperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[4-bromo-3-(difluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[4-bromo-3-(difluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate (CID 170918959) is tert-butyl (2S)-4-[4-bromo-3-(difluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[4-bromo-3-(difluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[4-bromo-3-(difluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)c2ccc(Br)c(C(F)F)c2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-[4-bromo-3-(difluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is PLEQKGOXGYGBMC-NSHDSACASA-N. The full InChI is InChI=1S/C18H23BrF2N2O3/c1-11-10-22(7-8-23(11)17(25)26-18(2,3)4)16(24)12-5-6-14(19)13(9-12)15(20)21/h5-6,9,11,15H,7-8,10H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[4-bromo-3-(difluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-[4-bromo-3-(difluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 433.29 g/mol, XLogP of 4.47, 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-[4-bromo-3-(difluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 170918959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).