tert-butyl 4-[2-(3-ethenyl-4-fluorophenyl)acetyl]piperazine-1-carboxylate

C19H25FN2O3 — CID 176516106

IUPACtert-butyl 4-[2-(3-ethenyl-4-fluorophenyl)acetyl]piperazine-1-carboxylate
SMILESC=Cc1cc(CC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)ccc1F
InChIInChI=1S/C19H25FN2O3/c1-5-15-12-14(6-7-16(15)20)13-17(23)21-8-10-22(11-9-21)18(24)25-19(2,3)4/h5-7,12H,1,8-11,13H2,2-4H3
InChIKeySFROSPQZLDVDSZ-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.09
Rot. Bonds3

About tert-butyl 4-[2-(3-ethenyl-4-fluorophenyl)acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-(3-ethenyl-4-fluorophenyl)acetyl]piperazine-1-carboxylate (PubChem CID 176516106) has the molecular formula C19H25FN2O3 and a molecular weight of 348.42 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-ethenyl-4-fluorophenyl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-ethenyl-4-fluorophenyl)acetyl]piperazine-1-carboxylate
PubChem CID176516106
Molecular FormulaC19H25FN2O3
Molecular Weight348.42 g/mol
Exact Mass348.18
IUPAC Nametert-butyl 4-[2-(3-ethenyl-4-fluorophenyl)acetyl]piperazine-1-carboxylate
SMILESC=Cc1cc(CC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)ccc1F
InChIInChI=1S/C19H25FN2O3/c1-5-15-12-14(6-7-16(15)20)13-17(23)21-8-10-22(11-9-21)18(24)25-19(2,3)4/h5-7,12H,1,8-11,13H2,2-4H3
InChIKeySFROSPQZLDVDSZ-UHFFFAOYSA-N
XLogP3.09
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.09
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
1-(4,4-difluoropiperidin-1-yl)-2-(3-ethenyl-4-fluorophenyl)ethanone
CID 176516102
2-(3-ethenyl-4-fluorophenyl)-1-morpholin-4-ylethanone
CID 176516089
tert-butyl 4-(2-naphthalen-2-ylacetyl)piperazine-1-carboxylate
CID 140993282
tert-butyl 4-[4-(2-ethoxy-2-oxoethyl)-2-fluorophenyl]piperazine-1-carboxylate
CID 171598712
tert-butyl 4-[3-(4-chlorophenyl)propanoyl]piperazine-1-carboxylate
CID 127118642
tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate
CID 162443618
tert-butyl N-[1-[2-(3-ethenyl-4-methoxyphenyl)acetyl]piperidin-4-yl]carbamate
CID 176516177
tert-butyl 4-[4-(4-fluorophenyl)butanoyl]piperazine-1-carboxylate
CID 110312062
tert-butyl 4-[2-(5-bromo-3-pyridinyl)acetyl]piperazine-1-carboxylate
CID 169488557
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
tert-butyl 9-[2-(4-bromophenyl)acetyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 139534423

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-ethenyl-4-fluorophenyl)acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3-ethenyl-4-fluorophenyl)acetyl]piperazine-1-carboxylate (CID 176516106) is tert-butyl 4-[2-(3-ethenyl-4-fluorophenyl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3-ethenyl-4-fluorophenyl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3-ethenyl-4-fluorophenyl)acetyl]piperazine-1-carboxylate is C=Cc1cc(CC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)ccc1F.
What is the InChIKey of tert-butyl 4-[2-(3-ethenyl-4-fluorophenyl)acetyl]piperazine-1-carboxylate?
The InChIKey is SFROSPQZLDVDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O3/c1-5-15-12-14(6-7-16(15)20)13-17(23)21-8-10-22(11-9-21)18(24)25-19(2,3)4/h5-7,12H,1,8-11,13H2,2-4H3.
What are the key properties of tert-butyl 4-[2-(3-ethenyl-4-fluorophenyl)acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(3-ethenyl-4-fluorophenyl)acetyl]piperazine-1-carboxylate has a molecular weight of 348.42 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3-ethenyl-4-fluorophenyl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 176516106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).