tert-butyl 4-[[ethynyl-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phosphoryl]amino]benzoate

C19H28NO5P — CID 176917750

IUPACtert-butyl 4-[[ethynyl-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phosphoryl]amino]benzoate
SMILESC#CP(=O)(Nc1ccc(C(=O)OC(C)(C)C)cc1)OCCOC(C)(C)C
InChIInChI=1S/C19H28NO5P/c1-8-26(22,24-14-13-23-18(2,3)4)20-16-11-9-15(10-12-16)17(21)25-19(5,6)7/h1,9-12H,13-14H2,2-7H3,(H,20,22)
InChIKeyUHQDMGPZVCCASE-UHFFFAOYSA-N
MW381.41 g/mol
LogP4.67
Rot. Bonds7

About tert-butyl 4-[[ethynyl-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phosphoryl]amino]benzoate

tert-butyl 4-[[ethynyl-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phosphoryl]amino]benzoate (PubChem CID 176917750) has the molecular formula C19H28NO5P and a molecular weight of 381.41 g/mol. Its IUPAC name is tert-butyl 4-[[ethynyl-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phosphoryl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[ethynyl-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phosphoryl]amino]benzoate
PubChem CID176917750
Molecular FormulaC19H28NO5P
Molecular Weight381.41 g/mol
Exact Mass381.17
IUPAC Nametert-butyl 4-[[ethynyl-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phosphoryl]amino]benzoate
SMILESC#CP(=O)(Nc1ccc(C(=O)OC(C)(C)C)cc1)OCCOC(C)(C)C
InChIInChI=1S/C19H28NO5P/c1-8-26(22,24-14-13-23-18(2,3)4)20-16-11-9-15(10-12-16)17(21)25-19(5,6)7/h1,9-12H,13-14H2,2-7H3,(H,20,22)
InChIKeyUHQDMGPZVCCASE-UHFFFAOYSA-N
XLogP4.67
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[ethynyl-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phosphoryl]amino]benzoate with MolForge

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Related Compounds

4-[[ethoxy(ethynyl)phosphoryl]amino]benzoic acid
CID 138971401
tert-butyl 4-(hydroxyamino)benzoate
CID 45089836
tert-butyl 4-formamidobenzoate
CID 22291289
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]benzoate
CID 25179118
(2,5-dioxopyrrolidin-1-yl) 4-[[ethynyl-[2-(propan-2-yldisulfanyl)ethoxy]phosphoryl]amino]benzoate
CID 134318739
tert-butyl 4-[[ethoxy(ethynyl)phosphanyl]amino]benzoate
CID 176917754
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]benzoyl]amino]benzoic acid
CID 155124786
tert-butyl 4-(hydroxycarbamoyl)benzoate
CID 164566523
tert-butyl 4-(2,2-dicyanoethenylamino)benzoate
CID 168545502
tert-butyl 4-(benzylamino)benzoate
CID 67130530
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[ethynyl-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phosphoryl]amino]benzoate?
The IUPAC name of tert-butyl 4-[[ethynyl-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phosphoryl]amino]benzoate (CID 176917750) is tert-butyl 4-[[ethynyl-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phosphoryl]amino]benzoate.
What is the SMILES notation for tert-butyl 4-[[ethynyl-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phosphoryl]amino]benzoate?
The canonical SMILES for tert-butyl 4-[[ethynyl-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phosphoryl]amino]benzoate is C#CP(=O)(Nc1ccc(C(=O)OC(C)(C)C)cc1)OCCOC(C)(C)C.
What is the InChIKey of tert-butyl 4-[[ethynyl-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phosphoryl]amino]benzoate?
The InChIKey is UHQDMGPZVCCASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28NO5P/c1-8-26(22,24-14-13-23-18(2,3)4)20-16-11-9-15(10-12-16)17(21)25-19(5,6)7/h1,9-12H,13-14H2,2-7H3,(H,20,22).
What are the key properties of tert-butyl 4-[[ethynyl-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phosphoryl]amino]benzoate?
tert-butyl 4-[[ethynyl-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phosphoryl]amino]benzoate has a molecular weight of 381.41 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[ethynyl-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phosphoryl]amino]benzoate is sourced from PubChem (CID 176917750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).