2-nitrosophosphanylsulfanylethyl 2,2-dimethyl-4-piperazin-1-ylbutanoate

C12H24N3O3PS — CID 145293789

IUPAC2-nitrosophosphanylsulfanylethyl 2,2-dimethyl-4-piperazin-1-ylbutanoate
SMILESCC(C)(CCN1CCNCC1)C(=O)OCCSPN=O
InChIInChI=1S/C12H24N3O3PS/c1-12(2,3-6-15-7-4-13-5-8-15)11(16)18-9-10-20-19-14-17/h13,19H,3-10H2,1-2H3
InChIKeyJHTKQRHVRBLDRI-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.86
Rot. Bonds9

About 2-nitrosophosphanylsulfanylethyl 2,2-dimethyl-4-piperazin-1-ylbutanoate

2-nitrosophosphanylsulfanylethyl 2,2-dimethyl-4-piperazin-1-ylbutanoate (PubChem CID 145293789) has the molecular formula C12H24N3O3PS and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-nitrosophosphanylsulfanylethyl 2,2-dimethyl-4-piperazin-1-ylbutanoate.

Molecular Properties

Compound Name2-nitrosophosphanylsulfanylethyl 2,2-dimethyl-4-piperazin-1-ylbutanoate
PubChem CID145293789
Molecular FormulaC12H24N3O3PS
Molecular Weight321.38 g/mol
Exact Mass321.13
IUPAC Name2-nitrosophosphanylsulfanylethyl 2,2-dimethyl-4-piperazin-1-ylbutanoate
SMILESCC(C)(CCN1CCNCC1)C(=O)OCCSPN=O
InChIInChI=1S/C12H24N3O3PS/c1-12(2,3-6-15-7-4-13-5-8-15)11(16)18-9-10-20-19-14-17/h13,19H,3-10H2,1-2H3
InChIKeyJHTKQRHVRBLDRI-UHFFFAOYSA-N
XLogP1.86
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoyl]oxyethylsulfanylphosphinous acid
CID 145237010
2,2-dimethyl-4-piperazin-1-ylbutanoic acid;hydrochloride
CID 174708967
(5-ethylsulfanyl-3,3-dimethylpentyl) 2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoate
CID 146618442
2-[(2-methylpropan-2-yl)oxy-methylsulfanylphosphoryl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 126560039
2-dimethoxyphosphinothioylsulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 118262907
2-(2,2-dimethyl-4-morpholin-4-ylbutanoyl)oxyethylsulfanyl-N-methylphosphonamidous acid
CID 145237039
ethane;2-[nitroso(propan-2-yloxy)phosphinoselenoyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 142489153
2-[2-methylpentan-2-yloxy-[(2-methylpropan-2-yl)oxy]phosphoryl]sulfanylethyl 2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoate
CID 130474489
undecyl 2,2-dimethyl-6-pyrrolidin-1-ylhexanoate
CID 170975773
2,2-dimethylpropyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 118259810
tert-butyl N-(4-piperazin-1-ylbutyl)carbamate
CID 4134691
methyl 4-(4-aminopiperidin-1-yl)-2,2-dimethylbutanoate;hydrochloride
CID 120834476

Frequently Asked Questions

What is the IUPAC name of 2-nitrosophosphanylsulfanylethyl 2,2-dimethyl-4-piperazin-1-ylbutanoate?
The IUPAC name of 2-nitrosophosphanylsulfanylethyl 2,2-dimethyl-4-piperazin-1-ylbutanoate (CID 145293789) is 2-nitrosophosphanylsulfanylethyl 2,2-dimethyl-4-piperazin-1-ylbutanoate.
What is the SMILES notation for 2-nitrosophosphanylsulfanylethyl 2,2-dimethyl-4-piperazin-1-ylbutanoate?
The canonical SMILES for 2-nitrosophosphanylsulfanylethyl 2,2-dimethyl-4-piperazin-1-ylbutanoate is CC(C)(CCN1CCNCC1)C(=O)OCCSPN=O.
What is the InChIKey of 2-nitrosophosphanylsulfanylethyl 2,2-dimethyl-4-piperazin-1-ylbutanoate?
The InChIKey is JHTKQRHVRBLDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N3O3PS/c1-12(2,3-6-15-7-4-13-5-8-15)11(16)18-9-10-20-19-14-17/h13,19H,3-10H2,1-2H3.
What are the key properties of 2-nitrosophosphanylsulfanylethyl 2,2-dimethyl-4-piperazin-1-ylbutanoate?
2-nitrosophosphanylsulfanylethyl 2,2-dimethyl-4-piperazin-1-ylbutanoate has a molecular weight of 321.38 g/mol, XLogP of 1.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrosophosphanylsulfanylethyl 2,2-dimethyl-4-piperazin-1-ylbutanoate is sourced from PubChem (CID 145293789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).