[1-[3-[2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]azetidin-1-yl]-2-phosphanylethyl]-methyl-methylidenephosphanium

C17H34N3O3P2+ — CID 91397118

IUPAC[1-[3-[2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]azetidin-1-yl]-2-phosphanylethyl]-methyl-methylidenephosphanium
SMILESC=[P+](C)C(CP)N1CC(N2CCN(C(=O)OC(C)(C)C)CC2CO)C1
InChIInChI=1S/C17H34N3O3P2/c1-17(2,3)23-16(22)18-6-7-20(14(10-18)11-21)13-8-19(9-13)15(12-24)25(4)5/h13-15,21H,4,6-12,24H2,1-3,5H3/q+1
InChIKeyZDIRZUPZGNJDTI-UHFFFAOYSA-N
MW390.43 g/mol
LogP1.33
Rot. Bonds5

About [1-[3-[2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]azetidin-1-yl]-2-phosphanylethyl]-methyl-methylidenephosphanium

[1-[3-[2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]azetidin-1-yl]-2-phosphanylethyl]-methyl-methylidenephosphanium (PubChem CID 91397118) has the molecular formula C17H34N3O3P2+ and a molecular weight of 390.43 g/mol. Its IUPAC name is [1-[3-[2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]azetidin-1-yl]-2-phosphanylethyl]-methyl-methylidenephosphanium.

Molecular Properties

Compound Name[1-[3-[2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]azetidin-1-yl]-2-phosphanylethyl]-methyl-methylidenephosphanium
PubChem CID91397118
Molecular FormulaC17H34N3O3P2+
Molecular Weight390.43 g/mol
Exact Mass390.21
IUPAC Name[1-[3-[2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]azetidin-1-yl]-2-phosphanylethyl]-methyl-methylidenephosphanium
SMILESC=[P+](C)C(CP)N1CC(N2CCN(C(=O)OC(C)(C)C)CC2CO)C1
InChIInChI=1S/C17H34N3O3P2/c1-17(2,3)23-16(22)18-6-7-20(14(10-18)11-21)13-8-19(9-13)15(12-24)25(4)5/h13-15,21H,4,6-12,24H2,1-3,5H3/q+1
InChIKeyZDIRZUPZGNJDTI-UHFFFAOYSA-N
XLogP1.33
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(1-benzhydrylazetidin-3-yl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 59625963
2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 67221138
tert-butyl (3S)-4-(2-aminoethyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 118975150
tert-butyl (3S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
CID 86706996
[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
tert-butyl 3-(hydroxymethyl)-4-(oxane-4-carbonyl)piperazine-1-carboxylate
CID 166449816
ditert-butyl (2S)-2-(2-hydroxyethyl)piperazine-1,4-dicarboxylate
CID 69212205
tert-butyl 2-(hydroxymethyl)-4-prop-2-enoylpiperazine-1-carboxylate
CID 175251885
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
tert-butyl (3S)-3-methyl-4-(oxetan-3-yl)piperazine-1-carboxylate
CID 138543980
tert-butyl 3-ethyl-4-propan-2-ylpiperazine-1-carboxylate
CID 170288316
tert-butyl (3R)-3-methyl-4-(oxetan-3-yl)piperazine-1-carboxylate
CID 138550018

Frequently Asked Questions

What is the IUPAC name of [1-[3-[2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]azetidin-1-yl]-2-phosphanylethyl]-methyl-methylidenephosphanium?
The IUPAC name of [1-[3-[2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]azetidin-1-yl]-2-phosphanylethyl]-methyl-methylidenephosphanium (CID 91397118) is [1-[3-[2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]azetidin-1-yl]-2-phosphanylethyl]-methyl-methylidenephosphanium.
What is the SMILES notation for [1-[3-[2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]azetidin-1-yl]-2-phosphanylethyl]-methyl-methylidenephosphanium?
The canonical SMILES for [1-[3-[2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]azetidin-1-yl]-2-phosphanylethyl]-methyl-methylidenephosphanium is C=[P+](C)C(CP)N1CC(N2CCN(C(=O)OC(C)(C)C)CC2CO)C1.
What is the InChIKey of [1-[3-[2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]azetidin-1-yl]-2-phosphanylethyl]-methyl-methylidenephosphanium?
The InChIKey is ZDIRZUPZGNJDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N3O3P2/c1-17(2,3)23-16(22)18-6-7-20(14(10-18)11-21)13-8-19(9-13)15(12-24)25(4)5/h13-15,21H,4,6-12,24H2,1-3,5H3/q+1.
What are the key properties of [1-[3-[2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]azetidin-1-yl]-2-phosphanylethyl]-methyl-methylidenephosphanium?
[1-[3-[2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]azetidin-1-yl]-2-phosphanylethyl]-methyl-methylidenephosphanium has a molecular weight of 390.43 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]azetidin-1-yl]-2-phosphanylethyl]-methyl-methylidenephosphanium is sourced from PubChem (CID 91397118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).