tert-butyl N-[2-[(E)-2-diphenoxyphosphoryloxyprop-1-enoxy]ethyl]carbamate

C22H28NO7P — CID 121274883

IUPACtert-butyl N-[2-[(E)-2-diphenoxyphosphoryloxyprop-1-enoxy]ethyl]carbamate
SMILESC/C(=C\OCCNC(=O)OC(C)(C)C)OP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C22H28NO7P/c1-18(17-26-16-15-23-21(24)27-22(2,3)4)28-31(25,29-19-11-7-5-8-12-19)30-20-13-9-6-10-14-20/h5-14,17H,15-16H2,1-4H3,(H,23,24)/b18-17+
InChIKeyBEIPDKWUDXCQSX-ISLYRVAYSA-N
MW449.44 g/mol
LogP5.67
Rot. Bonds10

About tert-butyl N-[2-[(E)-2-diphenoxyphosphoryloxyprop-1-enoxy]ethyl]carbamate

tert-butyl N-[2-[(E)-2-diphenoxyphosphoryloxyprop-1-enoxy]ethyl]carbamate (PubChem CID 121274883) has the molecular formula C22H28NO7P and a molecular weight of 449.44 g/mol. Its IUPAC name is tert-butyl N-[2-[(E)-2-diphenoxyphosphoryloxyprop-1-enoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(E)-2-diphenoxyphosphoryloxyprop-1-enoxy]ethyl]carbamate
PubChem CID121274883
Molecular FormulaC22H28NO7P
Molecular Weight449.44 g/mol
Exact Mass449.16
IUPAC Nametert-butyl N-[2-[(E)-2-diphenoxyphosphoryloxyprop-1-enoxy]ethyl]carbamate
SMILESC/C(=C\OCCNC(=O)OC(C)(C)C)OP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C22H28NO7P/c1-18(17-26-16-15-23-21(24)27-22(2,3)4)28-31(25,29-19-11-7-5-8-12-19)30-20-13-9-6-10-14-20/h5-14,17H,15-16H2,1-4H3,(H,23,24)/b18-17+
InChIKeyBEIPDKWUDXCQSX-ISLYRVAYSA-N
XLogP5.67
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.44
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[2-[2-[diphenoxyphosphoryloxy(hydroxy)phosphoryl]oxyethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
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4-oxopent-2-en-2-yl diphenyl phosphate
CID 71319134
tert-butyl N-[3-oxo-3-[2-(3-phenoxypropanoylamino)anilino]propyl]carbamate
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tert-butyl N-[2-[(4-phenoxybenzoyl)amino]ethyl]carbamate
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tert-butyl N-[2-[3-(2-aminoethoxy)phenoxy]ethyl]carbamate
CID 156819756
tert-butyl N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111006689
tert-butyl N-[2-(diphenylphosphorylamino)ethyl]carbamate
CID 98469800
tert-butyl N-[[2-(diphenoxyphosphoryloxymethyl)triazol-4-yl]methyl]carbamate
CID 166482359
tert-butyl N-(diphenoxyphosphorylmethylsulfonyl)carbamate
CID 114986713
tert-butyl N-[2-oxo-2-[2-(4-phenoxybutanoylamino)anilino]ethyl]carbamate
CID 108917353

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(E)-2-diphenoxyphosphoryloxyprop-1-enoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(E)-2-diphenoxyphosphoryloxyprop-1-enoxy]ethyl]carbamate (CID 121274883) is tert-butyl N-[2-[(E)-2-diphenoxyphosphoryloxyprop-1-enoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(E)-2-diphenoxyphosphoryloxyprop-1-enoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(E)-2-diphenoxyphosphoryloxyprop-1-enoxy]ethyl]carbamate is C/C(=C\OCCNC(=O)OC(C)(C)C)OP(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of tert-butyl N-[2-[(E)-2-diphenoxyphosphoryloxyprop-1-enoxy]ethyl]carbamate?
The InChIKey is BEIPDKWUDXCQSX-ISLYRVAYSA-N. The full InChI is InChI=1S/C22H28NO7P/c1-18(17-26-16-15-23-21(24)27-22(2,3)4)28-31(25,29-19-11-7-5-8-12-19)30-20-13-9-6-10-14-20/h5-14,17H,15-16H2,1-4H3,(H,23,24)/b18-17+.
What are the key properties of tert-butyl N-[2-[(E)-2-diphenoxyphosphoryloxyprop-1-enoxy]ethyl]carbamate?
tert-butyl N-[2-[(E)-2-diphenoxyphosphoryloxyprop-1-enoxy]ethyl]carbamate has a molecular weight of 449.44 g/mol, XLogP of 5.67, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(E)-2-diphenoxyphosphoryloxyprop-1-enoxy]ethyl]carbamate is sourced from PubChem (CID 121274883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).