acetylene;tert-butyl (3S)-3-(2,2-dibromoethenyl)-4-propylsulfanylpiperazine-1-carboxylate

C16H26Br2N2O2S — CID 144917360

IUPACacetylene;tert-butyl (3S)-3-(2,2-dibromoethenyl)-4-propylsulfanylpiperazine-1-carboxylate
SMILESC#C.CCCSN1CCN(C(=O)OC(C)(C)C)C[C@@H]1C=C(Br)Br
InChIInChI=1S/C14H24Br2N2O2S.C2H2/c1-5-8-21-18-7-6-17(10-11(18)9-12(15)16)13(19)20-14(2,3)4;1-2/h9,11H,5-8,10H2,1-4H3;1-2H/t11-;/m0./s1
InChIKeyBZFUASHNQPOTML-MERQFXBCSA-N
MW470.27 g/mol
LogP4.85
Rot. Bonds4

About acetylene;tert-butyl (3S)-3-(2,2-dibromoethenyl)-4-propylsulfanylpiperazine-1-carboxylate

acetylene;tert-butyl (3S)-3-(2,2-dibromoethenyl)-4-propylsulfanylpiperazine-1-carboxylate (PubChem CID 144917360) has the molecular formula C16H26Br2N2O2S and a molecular weight of 470.27 g/mol. Its IUPAC name is acetylene;tert-butyl (3S)-3-(2,2-dibromoethenyl)-4-propylsulfanylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameacetylene;tert-butyl (3S)-3-(2,2-dibromoethenyl)-4-propylsulfanylpiperazine-1-carboxylate
PubChem CID144917360
Molecular FormulaC16H26Br2N2O2S
Molecular Weight470.27 g/mol
Exact Mass468.01
IUPAC Nameacetylene;tert-butyl (3S)-3-(2,2-dibromoethenyl)-4-propylsulfanylpiperazine-1-carboxylate
SMILESC#C.CCCSN1CCN(C(=O)OC(C)(C)C)C[C@@H]1C=C(Br)Br
InChIInChI=1S/C14H24Br2N2O2S.C2H2/c1-5-8-21-18-7-6-17(10-11(18)9-12(15)16)13(19)20-14(2,3)4;1-2/h9,11H,5-8,10H2,1-4H3;1-2H/t11-;/m0./s1
InChIKeyBZFUASHNQPOTML-MERQFXBCSA-N
XLogP4.85
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.27
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-but-3-ynylsulfonyl-3-(2,2-dibromoethenyl)piperazine-1-carboxylate
CID 123517699
tert-butyl 3-(2,2-dibromoethenyl)piperidine-1-carboxylate
CID 86615128
tert-butyl 3-formyl-4-methylpiperazine-1-carboxylate
CID 117273606
tert-butyl 3-(2-hydroxyethyl)-4-methylsulfanylpiperazine-1-carboxylate
CID 144760428
tert-butyl (3S)-3-methyl-4-methylsulfanylpiperazine-1-carboxylate
CID 170266656
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 3-prop-2-enylpyrrolidine-1-carboxylate
CID 129095066
tert-butyl 3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
CID 154652517
tert-butyl 3-[2-[3-fluoro-5-(methylamino)-4-pyridinyl]ethyl]-4-propylsulfanylpiperazine-1-carboxylate
CID 144917370
tert-butyl (3R)-3-oxaldehydoylpyrrolidine-1-carboxylate
CID 171085787
tert-butyl 3-ethyl-4-propan-2-ylpiperazine-1-carboxylate
CID 170288316

Frequently Asked Questions

What is the IUPAC name of acetylene;tert-butyl (3S)-3-(2,2-dibromoethenyl)-4-propylsulfanylpiperazine-1-carboxylate?
The IUPAC name of acetylene;tert-butyl (3S)-3-(2,2-dibromoethenyl)-4-propylsulfanylpiperazine-1-carboxylate (CID 144917360) is acetylene;tert-butyl (3S)-3-(2,2-dibromoethenyl)-4-propylsulfanylpiperazine-1-carboxylate.
What is the SMILES notation for acetylene;tert-butyl (3S)-3-(2,2-dibromoethenyl)-4-propylsulfanylpiperazine-1-carboxylate?
The canonical SMILES for acetylene;tert-butyl (3S)-3-(2,2-dibromoethenyl)-4-propylsulfanylpiperazine-1-carboxylate is C#C.CCCSN1CCN(C(=O)OC(C)(C)C)C[C@@H]1C=C(Br)Br.
What is the InChIKey of acetylene;tert-butyl (3S)-3-(2,2-dibromoethenyl)-4-propylsulfanylpiperazine-1-carboxylate?
The InChIKey is BZFUASHNQPOTML-MERQFXBCSA-N. The full InChI is InChI=1S/C14H24Br2N2O2S.C2H2/c1-5-8-21-18-7-6-17(10-11(18)9-12(15)16)13(19)20-14(2,3)4;1-2/h9,11H,5-8,10H2,1-4H3;1-2H/t11-;/m0./s1.
What are the key properties of acetylene;tert-butyl (3S)-3-(2,2-dibromoethenyl)-4-propylsulfanylpiperazine-1-carboxylate?
acetylene;tert-butyl (3S)-3-(2,2-dibromoethenyl)-4-propylsulfanylpiperazine-1-carboxylate has a molecular weight of 470.27 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;tert-butyl (3S)-3-(2,2-dibromoethenyl)-4-propylsulfanylpiperazine-1-carboxylate is sourced from PubChem (CID 144917360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).