tert-butyl N-[2-[4-diethoxyphosphoryloxy-3-(hydroxymethyl)phenyl]ethyl]carbamate

C18H30NO7P — CID 118335151

IUPACtert-butyl N-[2-[4-diethoxyphosphoryloxy-3-(hydroxymethyl)phenyl]ethyl]carbamate
SMILESCCOP(=O)(OCC)Oc1ccc(CCNC(=O)OC(C)(C)C)cc1CO
InChIInChI=1S/C18H30NO7P/c1-6-23-27(22,24-7-2)26-16-9-8-14(12-15(16)13-20)10-11-19-17(21)25-18(3,4)5/h8-9,12,20H,6-7,10-11,13H2,1-5H3,(H,19,21)
InChIKeyQKQUVOIGRZPCBA-UHFFFAOYSA-N
MW403.41 g/mol
LogP3.81
Rot. Bonds10

About tert-butyl N-[2-[4-diethoxyphosphoryloxy-3-(hydroxymethyl)phenyl]ethyl]carbamate

tert-butyl N-[2-[4-diethoxyphosphoryloxy-3-(hydroxymethyl)phenyl]ethyl]carbamate (PubChem CID 118335151) has the molecular formula C18H30NO7P and a molecular weight of 403.41 g/mol. Its IUPAC name is tert-butyl N-[2-[4-diethoxyphosphoryloxy-3-(hydroxymethyl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-diethoxyphosphoryloxy-3-(hydroxymethyl)phenyl]ethyl]carbamate
PubChem CID118335151
Molecular FormulaC18H30NO7P
Molecular Weight403.41 g/mol
Exact Mass403.18
IUPAC Nametert-butyl N-[2-[4-diethoxyphosphoryloxy-3-(hydroxymethyl)phenyl]ethyl]carbamate
SMILESCCOP(=O)(OCC)Oc1ccc(CCNC(=O)OC(C)(C)C)cc1CO
InChIInChI=1S/C18H30NO7P/c1-6-23-27(22,24-7-2)26-16-9-8-14(12-15(16)13-20)10-11-19-17(21)25-18(3,4)5/h8-9,12,20H,6-7,10-11,13H2,1-5H3,(H,19,21)
InChIKeyQKQUVOIGRZPCBA-UHFFFAOYSA-N
XLogP3.81
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(4-diethoxyphosphoryloxy-3-formylphenyl)methyl]carbamate
CID 147120762
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 22337080
tert-butyl N-[6-[4-[ethoxy(methyl)phosphoryl]oxy-3-(hydroxymethyl)anilino]-6-oxohexyl]carbamate
CID 126730975
tert-butyl N-[2-[4-(diethoxyphosphorylmethoxy)phenyl]ethyl]carbamate
CID 86752191
tert-butyl N-[2-[4-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 91185994
tert-butyl N-[2-[3-(diethylaminomethyl)-4-(methoxymethoxy)phenyl]ethyl]carbamate
CID 166114646
tert-butyl N-[2-[3-methoxy-4-(trideuteriomethoxy)phenyl]ethyl]carbamate
CID 178156317
ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 139721385
tert-butyl N-[2-(3-formyl-4-methoxyphenyl)ethyl]carbamate
CID 175662154
tert-butyl N-[2-(4-amino-3-methoxyphenyl)ethyl]carbamate
CID 22981165
tert-butyl N-[2-(4-amino-3-hydroxyphenyl)ethyl]carbamate
CID 170855746
methyl 3-[3,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate
CID 135022691

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-diethoxyphosphoryloxy-3-(hydroxymethyl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-diethoxyphosphoryloxy-3-(hydroxymethyl)phenyl]ethyl]carbamate (CID 118335151) is tert-butyl N-[2-[4-diethoxyphosphoryloxy-3-(hydroxymethyl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-diethoxyphosphoryloxy-3-(hydroxymethyl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-diethoxyphosphoryloxy-3-(hydroxymethyl)phenyl]ethyl]carbamate is CCOP(=O)(OCC)Oc1ccc(CCNC(=O)OC(C)(C)C)cc1CO.
What is the InChIKey of tert-butyl N-[2-[4-diethoxyphosphoryloxy-3-(hydroxymethyl)phenyl]ethyl]carbamate?
The InChIKey is QKQUVOIGRZPCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30NO7P/c1-6-23-27(22,24-7-2)26-16-9-8-14(12-15(16)13-20)10-11-19-17(21)25-18(3,4)5/h8-9,12,20H,6-7,10-11,13H2,1-5H3,(H,19,21).
What are the key properties of tert-butyl N-[2-[4-diethoxyphosphoryloxy-3-(hydroxymethyl)phenyl]ethyl]carbamate?
tert-butyl N-[2-[4-diethoxyphosphoryloxy-3-(hydroxymethyl)phenyl]ethyl]carbamate has a molecular weight of 403.41 g/mol, XLogP of 3.81, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-diethoxyphosphoryloxy-3-(hydroxymethyl)phenyl]ethyl]carbamate is sourced from PubChem (CID 118335151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).