[1-[(2S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxidanium

C17H35N2O5+ — CID 144867837

IUPAC[1-[(2S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxidanium
SMILESCC(C)(C)OCC([OH2+])CN1CCN(C(=O)OC(C)(C)C)C[C@H]1CO
InChIInChI=1S/C17H34N2O5/c1-16(2,3)23-12-14(21)10-18-7-8-19(9-13(18)11-20)15(22)24-17(4,5)6/h13-14,20-21H,7-12H2,1-6H3/p+1/t13-,14?/m0/s1
InChIKeyMEJOTJXLECYVFF-LSLKUGRBSA-O
MW347.48 g/mol
LogP0.81
Rot. Bonds5

About [1-[(2S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxidanium

[1-[(2S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxidanium (PubChem CID 144867837) has the molecular formula C17H35N2O5+ and a molecular weight of 347.48 g/mol. Its IUPAC name is [1-[(2S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxidanium.

Molecular Properties

Compound Name[1-[(2S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxidanium
PubChem CID144867837
Molecular FormulaC17H35N2O5+
Molecular Weight347.48 g/mol
Exact Mass347.25
IUPAC Name[1-[(2S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxidanium
SMILESCC(C)(C)OCC([OH2+])CN1CCN(C(=O)OC(C)(C)C)C[C@H]1CO
InChIInChI=1S/C17H34N2O5/c1-16(2,3)23-12-14(21)10-18-7-8-19(9-13(18)11-20)15(22)24-17(4,5)6/h13-14,20-21H,7-12H2,1-6H3/p+1/t13-,14?/m0/s1
InChIKeyMEJOTJXLECYVFF-LSLKUGRBSA-O
XLogP0.81
TPSA85.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-4-(2-aminoethyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 118975150
2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 67221138
tert-butyl (3S)-4-[2-hydroxy-2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 163208318
tert-butyl (3R)-4-[2-(4-cyano-3-methoxyphenyl)-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 86727084
tert-butyl (3S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
CID 86706996
1-O-tert-butyl 3-O-methyl (3R)-4-ethylpiperazine-1,3-dicarboxylate
CID 124705348
tert-butyl 4-(1-benzhydrylazetidin-3-yl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 59625963
ditert-butyl (2S)-2-(2-hydroxyethyl)piperazine-1,4-dicarboxylate
CID 69212205
tert-butyl 4-benzyl-3-(3-hydroxypropyl)piperazine-1-carboxylate
CID 23247137
tert-butyl 3-(hydroxymethyl)-4-(4-methoxyphenyl)piperazine-1-carboxylate
CID 129053905
tert-butyl 3-(aminomethyl)-4-[2-(2-methylpropoxy)ethyl]piperazine-1-carboxylate
CID 106450956
tert-butyl 3-(aminomethyl)-4-(6-hydroxyhexyl)piperazine-1-carboxylate
CID 107703016

Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxidanium?
The IUPAC name of [1-[(2S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxidanium (CID 144867837) is [1-[(2S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxidanium.
What is the SMILES notation for [1-[(2S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxidanium?
The canonical SMILES for [1-[(2S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxidanium is CC(C)(C)OCC([OH2+])CN1CCN(C(=O)OC(C)(C)C)C[C@H]1CO.
What is the InChIKey of [1-[(2S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxidanium?
The InChIKey is MEJOTJXLECYVFF-LSLKUGRBSA-O. The full InChI is InChI=1S/C17H34N2O5/c1-16(2,3)23-12-14(21)10-18-7-8-19(9-13(18)11-20)15(22)24-17(4,5)6/h13-14,20-21H,7-12H2,1-6H3/p+1/t13-,14?/m0/s1.
What are the key properties of [1-[(2S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxidanium?
[1-[(2S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxidanium has a molecular weight of 347.48 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxidanium is sourced from PubChem (CID 144867837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).