butan-2-yloxy-[(11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl)methyl]phosphinic acid

C15H29N4O5P — CID 87762157

IUPACbutan-2-yloxy-[(11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl)methyl]phosphinic acid
SMILESCCC(C)OP(=O)(O)CN1CCNCCN2CCN(CC1)C(=O)C2=O
InChIInChI=1S/C15H29N4O5P/c1-3-13(2)24-25(22,23)12-17-6-4-16-5-7-18-10-11-19(9-8-17)15(21)14(18)20/h13,16H,3-12H2,1-2H3,(H,22,23)
InChIKeyGDXUMGIEDNXRHP-UHFFFAOYSA-N
MW376.39 g/mol
LogP-0.48
Rot. Bonds5

About butan-2-yloxy-[(11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl)methyl]phosphinic acid

butan-2-yloxy-[(11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl)methyl]phosphinic acid (PubChem CID 87762157) has the molecular formula C15H29N4O5P and a molecular weight of 376.39 g/mol. Its IUPAC name is butan-2-yloxy-[(11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl)methyl]phosphinic acid.

Molecular Properties

Compound Namebutan-2-yloxy-[(11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl)methyl]phosphinic acid
PubChem CID87762157
Molecular FormulaC15H29N4O5P
Molecular Weight376.39 g/mol
Exact Mass376.19
IUPAC Namebutan-2-yloxy-[(11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl)methyl]phosphinic acid
SMILESCCC(C)OP(=O)(O)CN1CCNCCN2CCN(CC1)C(=O)C2=O
InChIInChI=1S/C15H29N4O5P/c1-3-13(2)24-25(22,23)12-17-6-4-16-5-7-18-10-11-19(9-8-17)15(21)14(18)20/h13,16H,3-12H2,1-2H3,(H,22,23)
InChIKeyGDXUMGIEDNXRHP-UHFFFAOYSA-N
XLogP-0.48
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butan-2-yloxy-[(11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl)methyl]phosphinic acid?
The IUPAC name of butan-2-yloxy-[(11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl)methyl]phosphinic acid (CID 87762157) is butan-2-yloxy-[(11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl)methyl]phosphinic acid.
What is the SMILES notation for butan-2-yloxy-[(11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl)methyl]phosphinic acid?
The canonical SMILES for butan-2-yloxy-[(11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl)methyl]phosphinic acid is CCC(C)OP(=O)(O)CN1CCNCCN2CCN(CC1)C(=O)C2=O.
What is the InChIKey of butan-2-yloxy-[(11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl)methyl]phosphinic acid?
The InChIKey is GDXUMGIEDNXRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N4O5P/c1-3-13(2)24-25(22,23)12-17-6-4-16-5-7-18-10-11-19(9-8-17)15(21)14(18)20/h13,16H,3-12H2,1-2H3,(H,22,23).
What are the key properties of butan-2-yloxy-[(11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl)methyl]phosphinic acid?
butan-2-yloxy-[(11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl)methyl]phosphinic acid has a molecular weight of 376.39 g/mol, XLogP of -0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yloxy-[(11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl)methyl]phosphinic acid is sourced from PubChem (CID 87762157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).