tert-butyl 3-oxo-2-phenylsulfanylpiperazine-1-carboxylate

C15H20N2O3S — CID 12638303

IUPACtert-butyl 3-oxo-2-phenylsulfanylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(=O)C1Sc1ccccc1
InChIInChI=1S/C15H20N2O3S/c1-15(2,3)20-14(19)17-10-9-16-12(18)13(17)21-11-7-5-4-6-8-11/h4-8,13H,9-10H2,1-3H3,(H,16,18)
InChIKeyFKDARKYLXSDPGE-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.47
Rot. Bonds2

About tert-butyl 3-oxo-2-phenylsulfanylpiperazine-1-carboxylate

tert-butyl 3-oxo-2-phenylsulfanylpiperazine-1-carboxylate (PubChem CID 12638303) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is tert-butyl 3-oxo-2-phenylsulfanylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-2-phenylsulfanylpiperazine-1-carboxylate
PubChem CID12638303
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Nametert-butyl 3-oxo-2-phenylsulfanylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(=O)C1Sc1ccccc1
InChIInChI=1S/C15H20N2O3S/c1-15(2,3)20-14(19)17-10-9-16-12(18)13(17)21-11-7-5-4-6-8-11/h4-8,13H,9-10H2,1-3H3,(H,16,18)
InChIKeyFKDARKYLXSDPGE-UHFFFAOYSA-N
XLogP2.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 131696376
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CID 2756051
tert-butyl (2S)-3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]piperazine-1-carboxylate
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tert-butyl 2-(2-methoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate
CID 2986153
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tert-butyl (2R)-2-methyl-3-sulfanylidenepiperazine-1-carboxylate
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1-O-tert-butyl 2-O-ethyl (2R)-4-phenylsulfanylpyrrolidine-1,2-dicarboxylate
CID 88936156
tert-butyl (9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
CID 97111995
tert-butyl 3-oxo-2-phenylpyrrolidine-1-carboxylate
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tert-butyl (1R,5R,6S)-6-phenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
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tert-butyl (2S)-2-(2-phenylethenyl)piperazine-1-carboxylate
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tert-butyl 2-(phenylsulfanylmethyl)piperidine-1-carboxylate
CID 69343898

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-2-phenylsulfanylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-oxo-2-phenylsulfanylpiperazine-1-carboxylate (CID 12638303) is tert-butyl 3-oxo-2-phenylsulfanylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-2-phenylsulfanylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-2-phenylsulfanylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNC(=O)C1Sc1ccccc1.
What is the InChIKey of tert-butyl 3-oxo-2-phenylsulfanylpiperazine-1-carboxylate?
The InChIKey is FKDARKYLXSDPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-15(2,3)20-14(19)17-10-9-16-12(18)13(17)21-11-7-5-4-6-8-11/h4-8,13H,9-10H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl 3-oxo-2-phenylsulfanylpiperazine-1-carboxylate?
tert-butyl 3-oxo-2-phenylsulfanylpiperazine-1-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-2-phenylsulfanylpiperazine-1-carboxylate is sourced from PubChem (CID 12638303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).