tert-butyl 4-but-3-ynylsulfonyl-3-(2,2-dibromoethenyl)piperazine-1-carboxylate

C15H22Br2N2O4S — CID 123517699

IUPACtert-butyl 4-but-3-ynylsulfonyl-3-(2,2-dibromoethenyl)piperazine-1-carboxylate
SMILESC#CCCS(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1C=C(Br)Br
InChIInChI=1S/C15H22Br2N2O4S/c1-5-6-9-24(21,22)19-8-7-18(11-12(19)10-13(16)17)14(20)23-15(2,3)4/h1,10,12H,6-9,11H2,2-4H3
InChIKeyHPFUVLGCSNLRLM-UHFFFAOYSA-N
MW486.23 g/mol
LogP2.89
Rot. Bonds4

About tert-butyl 4-but-3-ynylsulfonyl-3-(2,2-dibromoethenyl)piperazine-1-carboxylate

tert-butyl 4-but-3-ynylsulfonyl-3-(2,2-dibromoethenyl)piperazine-1-carboxylate (PubChem CID 123517699) has the molecular formula C15H22Br2N2O4S and a molecular weight of 486.23 g/mol. Its IUPAC name is tert-butyl 4-but-3-ynylsulfonyl-3-(2,2-dibromoethenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-but-3-ynylsulfonyl-3-(2,2-dibromoethenyl)piperazine-1-carboxylate
PubChem CID123517699
Molecular FormulaC15H22Br2N2O4S
Molecular Weight486.23 g/mol
Exact Mass483.97
IUPAC Nametert-butyl 4-but-3-ynylsulfonyl-3-(2,2-dibromoethenyl)piperazine-1-carboxylate
SMILESC#CCCS(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1C=C(Br)Br
InChIInChI=1S/C15H22Br2N2O4S/c1-5-6-9-24(21,22)19-8-7-18(11-12(19)10-13(16)17)14(20)23-15(2,3)4/h1,10,12H,6-9,11H2,2-4H3
InChIKeyHPFUVLGCSNLRLM-UHFFFAOYSA-N
XLogP2.89
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.23
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

acetylene;tert-butyl (3S)-3-(2,2-dibromoethenyl)-4-propylsulfanylpiperazine-1-carboxylate
CID 144917360
tert-butyl 3-formyl-4-methylpiperazine-1-carboxylate
CID 117273606
tert-butyl (3R)-3-ethyl-4-methylsulfonylpiperazine-1-carboxylate
CID 174602342
tert-butyl 3-(2,2-dibromoethenyl)piperidine-1-carboxylate
CID 86615128
tert-butyl (3R)-4-[(2,6-dichlorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 97177214
tert-butyl 4-(2,2-dibromoethenyl)piperidine-1-carboxylate
CID 11474132
tert-butyl 4-(3,3-dibromoprop-2-enyl)piperidine-1-carboxylate
CID 15503387
tert-butyl (3S)-4-methylsulfonyl-3-(trifluoromethyl)piperazine-1-carboxylate
CID 135241184
tert-butyl 4-methylsulfonyl-3-(trifluoromethyl)piperazine-1-carboxylate
CID 154026528
tert-butyl 4-oct-7-ynylpiperidine-1-carboxylate
CID 170900277
ditert-butyl 2-(2-pyrrolidin-1-ylsulfonylethyl)piperazine-1,4-dicarboxylate
CID 22711412
(2S)-1-[4-(bromomethyl)phenyl]sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97173923

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-but-3-ynylsulfonyl-3-(2,2-dibromoethenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-but-3-ynylsulfonyl-3-(2,2-dibromoethenyl)piperazine-1-carboxylate (CID 123517699) is tert-butyl 4-but-3-ynylsulfonyl-3-(2,2-dibromoethenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-but-3-ynylsulfonyl-3-(2,2-dibromoethenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-but-3-ynylsulfonyl-3-(2,2-dibromoethenyl)piperazine-1-carboxylate is C#CCCS(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1C=C(Br)Br.
What is the InChIKey of tert-butyl 4-but-3-ynylsulfonyl-3-(2,2-dibromoethenyl)piperazine-1-carboxylate?
The InChIKey is HPFUVLGCSNLRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Br2N2O4S/c1-5-6-9-24(21,22)19-8-7-18(11-12(19)10-13(16)17)14(20)23-15(2,3)4/h1,10,12H,6-9,11H2,2-4H3.
What are the key properties of tert-butyl 4-but-3-ynylsulfonyl-3-(2,2-dibromoethenyl)piperazine-1-carboxylate?
tert-butyl 4-but-3-ynylsulfonyl-3-(2,2-dibromoethenyl)piperazine-1-carboxylate has a molecular weight of 486.23 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-but-3-ynylsulfonyl-3-(2,2-dibromoethenyl)piperazine-1-carboxylate is sourced from PubChem (CID 123517699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).