3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one;phosphoric acid

C9H21N2O6P — CID 158341162

IUPAC3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one;phosphoric acid
SMILESCC(C)(C)OCC1NCCNC1=O.O=P(O)(O)O
InChIInChI=1S/C9H18N2O2.H3O4P/c1-9(2,3)13-6-7-8(12)11-5-4-10-7;1-5(2,3)4/h7,10H,4-6H2,1-3H3,(H,11,12);(H3,1,2,3,4)
InChIKeyGREGMWMIKCBCHE-UHFFFAOYSA-N
MW284.25 g/mol
LogP-1.04
Rot. Bonds2

About 3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one;phosphoric acid

3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one;phosphoric acid (PubChem CID 158341162) has the molecular formula C9H21N2O6P and a molecular weight of 284.25 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one;phosphoric acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one;phosphoric acid
PubChem CID158341162
Molecular FormulaC9H21N2O6P
Molecular Weight284.25 g/mol
Exact Mass284.11
IUPAC Name3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one;phosphoric acid
SMILESCC(C)(C)OCC1NCCNC1=O.O=P(O)(O)O
InChIInChI=1S/C9H18N2O2.H3O4P/c1-9(2,3)13-6-7-8(12)11-5-4-10-7;1-5(2,3)4/h7,10H,4-6H2,1-3H3,(H,11,12);(H3,1,2,3,4)
InChIKeyGREGMWMIKCBCHE-UHFFFAOYSA-N
XLogP-1.04
TPSA128.12 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.25
LogP ≤ 5-1.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one
CID 58058025
2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(3R)-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one
CID 66660726
tert-butyl N-[2-(3-oxopiperazin-2-yl)ethyl]carbamate
CID 83670569
ethyl 2-[(2R)-3-oxopiperazin-2-yl]acetate
CID 730145
tert-butyl 2-[(3S)-3-[(2-methylpropan-2-yl)oxymethyl]-2-oxopiperazin-1-yl]acetate
CID 54293727
propan-2-yl 2-(3-oxopiperazin-2-yl)acetate;hydrochloride
CID 110282376
(3S)-3-[(2S)-2-methylbutyl]piperazin-2-one
CID 55253255
(3R)-3-[[4-(4-methylphenyl)phenyl]methyl]piperazin-2-one
CID 95813178
3-(2-ethylsulfanylethyl)piperazin-2-one
CID 116505027
3-[(4-fluorophenyl)methyl]piperazin-2-one
CID 45037424
3-(3-sulfanylpropyl)piperazin-2-one
CID 88933467
2-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propanoyl]morpholin-3-one
CID 123270771

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one;phosphoric acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one;phosphoric acid (CID 158341162) is 3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one;phosphoric acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one;phosphoric acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one;phosphoric acid is CC(C)(C)OCC1NCCNC1=O.O=P(O)(O)O.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one;phosphoric acid?
The InChIKey is GREGMWMIKCBCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2.H3O4P/c1-9(2,3)13-6-7-8(12)11-5-4-10-7;1-5(2,3)4/h7,10H,4-6H2,1-3H3,(H,11,12);(H3,1,2,3,4).
What are the key properties of 3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one;phosphoric acid?
3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one;phosphoric acid has a molecular weight of 284.25 g/mol, XLogP of -1.04, 2 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one;phosphoric acid is sourced from PubChem (CID 158341162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).