tert-butyl N-[3-(diethoxyphosphorylamino)-3-oxopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C17H33N2O8P — CID 12007629

IUPACtert-butyl N-[3-(diethoxyphosphorylamino)-3-oxopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCCOP(=O)(NC(=O)CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OCC
InChIInChI=1S/C17H33N2O8P/c1-9-24-28(23,25-10-2)18-13(20)11-12-19(14(21)26-16(3,4)5)15(22)27-17(6,7)8/h9-12H2,1-8H3,(H,18,20,23)
InChIKeyUNJBWEFRXHCAOW-UHFFFAOYSA-N
MW424.43 g/mol
LogP3.85
Rot. Bonds8

About tert-butyl N-[3-(diethoxyphosphorylamino)-3-oxopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[3-(diethoxyphosphorylamino)-3-oxopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 12007629) has the molecular formula C17H33N2O8P and a molecular weight of 424.43 g/mol. Its IUPAC name is tert-butyl N-[3-(diethoxyphosphorylamino)-3-oxopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(diethoxyphosphorylamino)-3-oxopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID12007629
Molecular FormulaC17H33N2O8P
Molecular Weight424.43 g/mol
Exact Mass424.20
IUPAC Nametert-butyl N-[3-(diethoxyphosphorylamino)-3-oxopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCCOP(=O)(NC(=O)CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OCC
InChIInChI=1S/C17H33N2O8P/c1-9-24-28(23,25-10-2)18-13(20)11-12-19(14(21)26-16(3,4)5)15(22)27-17(6,7)8/h9-12H2,1-8H3,(H,18,20,23)
InChIKeyUNJBWEFRXHCAOW-UHFFFAOYSA-N
XLogP3.85
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-dodecyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 89457667
tert-butyl N-butan-2-yl-N-diethoxyphosphorylcarbamate
CID 11130662
ethyl 2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]acetate
CID 19753809
3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 15666718
tert-butyl N-(6-bromohexyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 10738534
tert-butyl N-[(3R)-4-hydroxy-3-methylbutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 88904676
[[3-(methylamino)-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] N,N-diethylcarbamate
CID 163604170
tert-butyl N-[[ethoxy-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phosphoryl]methyl]carbamate
CID 10926216
tert-butyl N-[(E)-but-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11777975
tert-butyl N-[3-(2-hydroxyethoxy)propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121383579
5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl tert-butyl carbonate
CID 23729656
tert-butyl N-[2-(dimethylamino)acetyl]-N-ethylcarbamate
CID 173318697

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(diethoxyphosphorylamino)-3-oxopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[3-(diethoxyphosphorylamino)-3-oxopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 12007629) is tert-butyl N-[3-(diethoxyphosphorylamino)-3-oxopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(diethoxyphosphorylamino)-3-oxopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(diethoxyphosphorylamino)-3-oxopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CCOP(=O)(NC(=O)CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OCC.
What is the InChIKey of tert-butyl N-[3-(diethoxyphosphorylamino)-3-oxopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is UNJBWEFRXHCAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N2O8P/c1-9-24-28(23,25-10-2)18-13(20)11-12-19(14(21)26-16(3,4)5)15(22)27-17(6,7)8/h9-12H2,1-8H3,(H,18,20,23).
What are the key properties of tert-butyl N-[3-(diethoxyphosphorylamino)-3-oxopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[3-(diethoxyphosphorylamino)-3-oxopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 424.43 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(diethoxyphosphorylamino)-3-oxopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 12007629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).