tert-butyl 4-[[ethoxy(ethynyl)phosphanyl]amino]benzoate

C15H20NO3P — CID 176917754

IUPACtert-butyl 4-[[ethoxy(ethynyl)phosphanyl]amino]benzoate
SMILESC#CP(Nc1ccc(C(=O)OC(C)(C)C)cc1)OCC
InChIInChI=1S/C15H20NO3P/c1-6-18-20(7-2)16-13-10-8-12(9-11-13)14(17)19-15(3,4)5/h2,8-11,16H,6H2,1,3-5H3
InChIKeyVUBBTKVLZFIVKI-UHFFFAOYSA-N
MW293.30 g/mol
LogP3.99
Rot. Bonds5

About tert-butyl 4-[[ethoxy(ethynyl)phosphanyl]amino]benzoate

tert-butyl 4-[[ethoxy(ethynyl)phosphanyl]amino]benzoate (PubChem CID 176917754) has the molecular formula C15H20NO3P and a molecular weight of 293.30 g/mol. Its IUPAC name is tert-butyl 4-[[ethoxy(ethynyl)phosphanyl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[ethoxy(ethynyl)phosphanyl]amino]benzoate
PubChem CID176917754
Molecular FormulaC15H20NO3P
Molecular Weight293.30 g/mol
Exact Mass293.12
IUPAC Nametert-butyl 4-[[ethoxy(ethynyl)phosphanyl]amino]benzoate
SMILESC#CP(Nc1ccc(C(=O)OC(C)(C)C)cc1)OCC
InChIInChI=1S/C15H20NO3P/c1-6-18-20(7-2)16-13-10-8-12(9-11-13)14(17)19-15(3,4)5/h2,8-11,16H,6H2,1,3-5H3
InChIKeyVUBBTKVLZFIVKI-UHFFFAOYSA-N
XLogP3.99
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(hydroxyamino)benzoate
CID 45089836
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]benzoate
CID 25179118
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
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tert-butyl 4-formamidobenzoate
CID 22291289
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
tert-butyl 4-[[ethynyl-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phosphoryl]amino]benzoate
CID 176917750
4-O-tert-butyl 1-O-(ethylaminomethyl) benzene-1,4-dicarboxylate
CID 134581727
4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]benzoyl]amino]benzoic acid
CID 155124786
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CID 164566523
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[ethoxy(ethynyl)phosphanyl]amino]benzoate?
The IUPAC name of tert-butyl 4-[[ethoxy(ethynyl)phosphanyl]amino]benzoate (CID 176917754) is tert-butyl 4-[[ethoxy(ethynyl)phosphanyl]amino]benzoate.
What is the SMILES notation for tert-butyl 4-[[ethoxy(ethynyl)phosphanyl]amino]benzoate?
The canonical SMILES for tert-butyl 4-[[ethoxy(ethynyl)phosphanyl]amino]benzoate is C#CP(Nc1ccc(C(=O)OC(C)(C)C)cc1)OCC.
What is the InChIKey of tert-butyl 4-[[ethoxy(ethynyl)phosphanyl]amino]benzoate?
The InChIKey is VUBBTKVLZFIVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20NO3P/c1-6-18-20(7-2)16-13-10-8-12(9-11-13)14(17)19-15(3,4)5/h2,8-11,16H,6H2,1,3-5H3.
What are the key properties of tert-butyl 4-[[ethoxy(ethynyl)phosphanyl]amino]benzoate?
tert-butyl 4-[[ethoxy(ethynyl)phosphanyl]amino]benzoate has a molecular weight of 293.30 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[ethoxy(ethynyl)phosphanyl]amino]benzoate is sourced from PubChem (CID 176917754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).