propan-2-yl 2-[ethoxy-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)phosphoryl]oxybenzoate

C15H24NO5P — CID 171380461

IUPACpropan-2-yl 2-[ethoxy-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)phosphoryl]oxybenzoate
SMILES[2H]C([2H])([2H])C([2H])(NP(=O)(OCC)Oc1ccccc1C(=O)OC(C)C)C([2H])([2H])[2H]
InChIInChI=1S/C15H24NO5P/c1-6-19-22(18,16-11(2)3)21-14-10-8-7-9-13(14)15(17)20-12(4)5/h7-12H,6H2,1-5H3,(H,16,18)/i2D3,3D3,11D
InChIKeyDZUPKTNAUCDVTL-KDUSNLSVSA-N
MW336.38 g/mol
LogP3.77
Rot. Bonds10

About propan-2-yl 2-[ethoxy-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)phosphoryl]oxybenzoate

propan-2-yl 2-[ethoxy-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)phosphoryl]oxybenzoate (PubChem CID 171380461) has the molecular formula C15H24NO5P and a molecular weight of 336.38 g/mol. Its IUPAC name is propan-2-yl 2-[ethoxy-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)phosphoryl]oxybenzoate.

Molecular Properties

Compound Namepropan-2-yl 2-[ethoxy-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)phosphoryl]oxybenzoate
PubChem CID171380461
Molecular FormulaC15H24NO5P
Molecular Weight336.38 g/mol
Exact Mass336.18
IUPAC Namepropan-2-yl 2-[ethoxy-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)phosphoryl]oxybenzoate
SMILES[2H]C([2H])([2H])C([2H])(NP(=O)(OCC)Oc1ccccc1C(=O)OC(C)C)C([2H])([2H])[2H]
InChIInChI=1S/C15H24NO5P/c1-6-19-22(18,16-11(2)3)21-14-10-8-7-9-13(14)15(17)20-12(4)5/h7-12H,6H2,1-5H3,(H,16,18)/i2D3,3D3,11D
InChIKeyDZUPKTNAUCDVTL-KDUSNLSVSA-N
XLogP3.77
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[ethoxy-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)phosphoryl]oxybenzoate?
The IUPAC name of propan-2-yl 2-[ethoxy-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)phosphoryl]oxybenzoate (CID 171380461) is propan-2-yl 2-[ethoxy-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)phosphoryl]oxybenzoate.
What is the SMILES notation for propan-2-yl 2-[ethoxy-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)phosphoryl]oxybenzoate?
The canonical SMILES for propan-2-yl 2-[ethoxy-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)phosphoryl]oxybenzoate is [2H]C([2H])([2H])C([2H])(NP(=O)(OCC)Oc1ccccc1C(=O)OC(C)C)C([2H])([2H])[2H].
What is the InChIKey of propan-2-yl 2-[ethoxy-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)phosphoryl]oxybenzoate?
The InChIKey is DZUPKTNAUCDVTL-KDUSNLSVSA-N. The full InChI is InChI=1S/C15H24NO5P/c1-6-19-22(18,16-11(2)3)21-14-10-8-7-9-13(14)15(17)20-12(4)5/h7-12H,6H2,1-5H3,(H,16,18)/i2D3,3D3,11D.
What are the key properties of propan-2-yl 2-[ethoxy-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)phosphoryl]oxybenzoate?
propan-2-yl 2-[ethoxy-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)phosphoryl]oxybenzoate has a molecular weight of 336.38 g/mol, XLogP of 3.77, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[ethoxy-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)phosphoryl]oxybenzoate is sourced from PubChem (CID 171380461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).