tert-butyl (3S)-4-(4-ethenyl-2-fluoro-6-methylbenzoyl)-3-methylpiperazine-1-carboxylate

C20H27FN2O3 — CID 171037729

IUPACtert-butyl (3S)-4-(4-ethenyl-2-fluoro-6-methylbenzoyl)-3-methylpiperazine-1-carboxylate
SMILESC=Cc1cc(C)c(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c(F)c1
InChIInChI=1S/C20H27FN2O3/c1-7-15-10-13(2)17(16(21)11-15)18(24)23-9-8-22(12-14(23)3)19(25)26-20(4,5)6/h7,10-11,14H,1,8-9,12H2,2-6H3/t14-/m0/s1
InChIKeyBOZUATGIYMUFCA-AWEZNQCLSA-N
MW362.45 g/mol
LogP3.86
Rot. Bonds2

About tert-butyl (3S)-4-(4-ethenyl-2-fluoro-6-methylbenzoyl)-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-(4-ethenyl-2-fluoro-6-methylbenzoyl)-3-methylpiperazine-1-carboxylate (PubChem CID 171037729) has the molecular formula C20H27FN2O3 and a molecular weight of 362.45 g/mol. Its IUPAC name is tert-butyl (3S)-4-(4-ethenyl-2-fluoro-6-methylbenzoyl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(4-ethenyl-2-fluoro-6-methylbenzoyl)-3-methylpiperazine-1-carboxylate
PubChem CID171037729
Molecular FormulaC20H27FN2O3
Molecular Weight362.45 g/mol
Exact Mass362.20
IUPAC Nametert-butyl (3S)-4-(4-ethenyl-2-fluoro-6-methylbenzoyl)-3-methylpiperazine-1-carboxylate
SMILESC=Cc1cc(C)c(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c(F)c1
InChIInChI=1S/C20H27FN2O3/c1-7-15-10-13(2)17(16(21)11-15)18(24)23-9-8-22(12-14(23)3)19(25)26-20(4,5)6/h7,10-11,14H,1,8-9,12H2,2-6H3/t14-/m0/s1
InChIKeyBOZUATGIYMUFCA-AWEZNQCLSA-N
XLogP3.86
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(2-fluoro-5-hydroxy-4-methylbenzoyl)-3-methylpiperazine-1-carboxylate
CID 171906086
tert-butyl 3-methyl-4-(3-methylthiophene-2-carbonyl)piperazine-1-carboxylate
CID 71634868
tert-butyl 4-(3-bromo-2-chloro-5-fluorobenzoyl)-3-methylpiperazine-1-carboxylate
CID 171921528
tert-butyl (2R)-4-(3-bromo-5-fluoro-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 176513331
tert-butyl 4-(2-ethenyl-3-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 169452467
tert-butyl 3-methyl-4-(2-methyl-5-methylsulfonylbenzoyl)piperazine-1-carboxylate
CID 71163870
tert-butyl (2S)-4-[2-(4-ethenyl-2-methoxyphenyl)acetyl]-2-methylpiperazine-1-carboxylate
CID 176516280
tert-butyl 4-(4-aminobenzoyl)-3-methylpiperazine-1-carboxylate
CID 168509862
tert-butyl 4-(2-methoxyacetyl)-3-methylpiperazine-1-carboxylate
CID 110460531
tert-butyl 8-ethenyl-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 118681356
tert-butyl 4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylate
CID 75631900
tert-butyl (3R)-4-(dimethylcarbamoyl)-3-methylpiperazine-1-carboxylate
CID 141428340

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(4-ethenyl-2-fluoro-6-methylbenzoyl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(4-ethenyl-2-fluoro-6-methylbenzoyl)-3-methylpiperazine-1-carboxylate (CID 171037729) is tert-butyl (3S)-4-(4-ethenyl-2-fluoro-6-methylbenzoyl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(4-ethenyl-2-fluoro-6-methylbenzoyl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(4-ethenyl-2-fluoro-6-methylbenzoyl)-3-methylpiperazine-1-carboxylate is C=Cc1cc(C)c(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c(F)c1.
What is the InChIKey of tert-butyl (3S)-4-(4-ethenyl-2-fluoro-6-methylbenzoyl)-3-methylpiperazine-1-carboxylate?
The InChIKey is BOZUATGIYMUFCA-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H27FN2O3/c1-7-15-10-13(2)17(16(21)11-15)18(24)23-9-8-22(12-14(23)3)19(25)26-20(4,5)6/h7,10-11,14H,1,8-9,12H2,2-6H3/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-4-(4-ethenyl-2-fluoro-6-methylbenzoyl)-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-(4-ethenyl-2-fluoro-6-methylbenzoyl)-3-methylpiperazine-1-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(4-ethenyl-2-fluoro-6-methylbenzoyl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 171037729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).