tert-butyl 4-[3-bromo-4-(1-hydroxyethenyl)phenyl]piperazine-1-carboxylate

C17H23BrN2O3 — CID 142407629

IUPACtert-butyl 4-[3-bromo-4-(1-hydroxyethenyl)phenyl]piperazine-1-carboxylate
SMILESC=C(O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1Br
InChIInChI=1S/C17H23BrN2O3/c1-12(21)14-6-5-13(11-15(14)18)19-7-9-20(10-8-19)16(22)23-17(2,3)4/h5-6,11,21H,1,7-10H2,2-4H3
InChIKeyWYKWIZYCDZTSIU-UHFFFAOYSA-N
MW383.29 g/mol
LogP4.03
Rot. Bonds2

About tert-butyl 4-[3-bromo-4-(1-hydroxyethenyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-bromo-4-(1-hydroxyethenyl)phenyl]piperazine-1-carboxylate (PubChem CID 142407629) has the molecular formula C17H23BrN2O3 and a molecular weight of 383.29 g/mol. Its IUPAC name is tert-butyl 4-[3-bromo-4-(1-hydroxyethenyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-bromo-4-(1-hydroxyethenyl)phenyl]piperazine-1-carboxylate
PubChem CID142407629
Molecular FormulaC17H23BrN2O3
Molecular Weight383.29 g/mol
Exact Mass382.09
IUPAC Nametert-butyl 4-[3-bromo-4-(1-hydroxyethenyl)phenyl]piperazine-1-carboxylate
SMILESC=C(O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1Br
InChIInChI=1S/C17H23BrN2O3/c1-12(21)14-6-5-13(11-15(14)18)19-7-9-20(10-8-19)16(22)23-17(2,3)4/h5-6,11,21H,1,7-10H2,2-4H3
InChIKeyWYKWIZYCDZTSIU-UHFFFAOYSA-N
XLogP4.03
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
[2-carboxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-methyl-dioxidoazanium
CID 163429009
tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate
CID 134481570
2-cyano-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 99770705
5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-(oxidoamino)benzoic acid
CID 143958593
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158968618
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-(4-methylsulfanylphenyl)piperazine-1-carboxylate;carbamic acid
CID 69249355
tert-butyl 4-(2-bromo-4-methylbenzoyl)piperazine-1-carboxylate
CID 168509836
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-bromo-4-(1-hydroxyethenyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-bromo-4-(1-hydroxyethenyl)phenyl]piperazine-1-carboxylate (CID 142407629) is tert-butyl 4-[3-bromo-4-(1-hydroxyethenyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-bromo-4-(1-hydroxyethenyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-bromo-4-(1-hydroxyethenyl)phenyl]piperazine-1-carboxylate is C=C(O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1Br.
What is the InChIKey of tert-butyl 4-[3-bromo-4-(1-hydroxyethenyl)phenyl]piperazine-1-carboxylate?
The InChIKey is WYKWIZYCDZTSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O3/c1-12(21)14-6-5-13(11-15(14)18)19-7-9-20(10-8-19)16(22)23-17(2,3)4/h5-6,11,21H,1,7-10H2,2-4H3.
What are the key properties of tert-butyl 4-[3-bromo-4-(1-hydroxyethenyl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-bromo-4-(1-hydroxyethenyl)phenyl]piperazine-1-carboxylate has a molecular weight of 383.29 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-bromo-4-(1-hydroxyethenyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 142407629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).