tert-butyl N-[(4-diethoxyphosphoryloxy-3-formylphenyl)methyl]carbamate

C17H26NO7P — CID 147120762

IUPACtert-butyl N-[(4-diethoxyphosphoryloxy-3-formylphenyl)methyl]carbamate
SMILESCCOP(=O)(OCC)Oc1ccc(CNC(=O)OC(C)(C)C)cc1C=O
InChIInChI=1S/C17H26NO7P/c1-6-22-26(21,23-7-2)25-15-9-8-13(10-14(15)12-19)11-18-16(20)24-17(3,4)5/h8-10,12H,6-7,11H2,1-5H3,(H,18,20)
InChIKeyBOHSKHJKOIGSAV-UHFFFAOYSA-N
MW387.37 g/mol
LogP4.08
Rot. Bonds9

About tert-butyl N-[(4-diethoxyphosphoryloxy-3-formylphenyl)methyl]carbamate

tert-butyl N-[(4-diethoxyphosphoryloxy-3-formylphenyl)methyl]carbamate (PubChem CID 147120762) has the molecular formula C17H26NO7P and a molecular weight of 387.37 g/mol. Its IUPAC name is tert-butyl N-[(4-diethoxyphosphoryloxy-3-formylphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-diethoxyphosphoryloxy-3-formylphenyl)methyl]carbamate
PubChem CID147120762
Molecular FormulaC17H26NO7P
Molecular Weight387.37 g/mol
Exact Mass387.14
IUPAC Nametert-butyl N-[(4-diethoxyphosphoryloxy-3-formylphenyl)methyl]carbamate
SMILESCCOP(=O)(OCC)Oc1ccc(CNC(=O)OC(C)(C)C)cc1C=O
InChIInChI=1S/C17H26NO7P/c1-6-22-26(21,23-7-2)25-15-9-8-13(10-14(15)12-19)11-18-16(20)24-17(3,4)5/h8-10,12H,6-7,11H2,1-5H3,(H,18,20)
InChIKeyBOHSKHJKOIGSAV-UHFFFAOYSA-N
XLogP4.08
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[4-diethoxyphosphoryloxy-3-(hydroxymethyl)phenyl]ethyl]carbamate
CID 118335151
tert-butyl N-[2-(3-formyl-4-methoxyphenyl)ethyl]carbamate
CID 175662154
tert-butyl N-[2-[3-formyl-4-(methoxymethoxy)phenyl]ethyl]carbamate
CID 166045337
tert-butyl N-[[3,4-bis(diethoxyphosphoryl)phenyl]methyl]carbamate;trifluoromethanesulfonic acid
CID 157057293
tert-butyl N-[(4-formylphenyl)methyl]carbamate;molecular hydrogen
CID 143920464
2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 77230394
tert-butyl N-[(3-methoxy-4-propoxyphenyl)methyl]carbamate
CID 54777005
tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate
CID 22981317
ethyl 2-[2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-2-methylpropanoate
CID 23563104
tert-butyl N-[[4-[(2-ethoxyethylamino)methyl]phenyl]methyl]carbamate
CID 143202067
tert-butyl N-[2-(4-fluoro-2-formylphenoxy)ethyl]carbamate
CID 118265568
tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]carbamate
CID 126961724

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-diethoxyphosphoryloxy-3-formylphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(4-diethoxyphosphoryloxy-3-formylphenyl)methyl]carbamate (CID 147120762) is tert-butyl N-[(4-diethoxyphosphoryloxy-3-formylphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-diethoxyphosphoryloxy-3-formylphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-diethoxyphosphoryloxy-3-formylphenyl)methyl]carbamate is CCOP(=O)(OCC)Oc1ccc(CNC(=O)OC(C)(C)C)cc1C=O.
What is the InChIKey of tert-butyl N-[(4-diethoxyphosphoryloxy-3-formylphenyl)methyl]carbamate?
The InChIKey is BOHSKHJKOIGSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26NO7P/c1-6-22-26(21,23-7-2)25-15-9-8-13(10-14(15)12-19)11-18-16(20)24-17(3,4)5/h8-10,12H,6-7,11H2,1-5H3,(H,18,20).
What are the key properties of tert-butyl N-[(4-diethoxyphosphoryloxy-3-formylphenyl)methyl]carbamate?
tert-butyl N-[(4-diethoxyphosphoryloxy-3-formylphenyl)methyl]carbamate has a molecular weight of 387.37 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-diethoxyphosphoryloxy-3-formylphenyl)methyl]carbamate is sourced from PubChem (CID 147120762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).