tert-butyl N-[(2R)-4-diethoxyphosphoryl-4-fluoro-1-(4-hydroxyphenyl)but-3-en-2-yl]carbamate

C19H29FNO6P — CID 91063952

IUPACtert-butyl N-[(2R)-4-diethoxyphosphoryl-4-fluoro-1-(4-hydroxyphenyl)but-3-en-2-yl]carbamate
SMILESCCOP(=O)(OCC)C(F)=C[C@@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H29FNO6P/c1-6-25-28(24,26-7-2)17(20)13-15(21-18(23)27-19(3,4)5)12-14-8-10-16(22)11-9-14/h8-11,13,15,22H,6-7,12H2,1-5H3,(H,21,23)/t15-/m1/s1
InChIKeyXZZBEVBPDYIHTN-OAHLLOKOSA-N
MW417.41 g/mol
LogP4.91
Rot. Bonds9

About tert-butyl N-[(2R)-4-diethoxyphosphoryl-4-fluoro-1-(4-hydroxyphenyl)but-3-en-2-yl]carbamate

tert-butyl N-[(2R)-4-diethoxyphosphoryl-4-fluoro-1-(4-hydroxyphenyl)but-3-en-2-yl]carbamate (PubChem CID 91063952) has the molecular formula C19H29FNO6P and a molecular weight of 417.41 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-diethoxyphosphoryl-4-fluoro-1-(4-hydroxyphenyl)but-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-diethoxyphosphoryl-4-fluoro-1-(4-hydroxyphenyl)but-3-en-2-yl]carbamate
PubChem CID91063952
Molecular FormulaC19H29FNO6P
Molecular Weight417.41 g/mol
Exact Mass417.17
IUPAC Nametert-butyl N-[(2R)-4-diethoxyphosphoryl-4-fluoro-1-(4-hydroxyphenyl)but-3-en-2-yl]carbamate
SMILESCCOP(=O)(OCC)C(F)=C[C@@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H29FNO6P/c1-6-25-28(24,26-7-2)17(20)13-15(21-18(23)27-19(3,4)5)12-14-8-10-16(22)11-9-14/h8-11,13,15,22H,6-7,12H2,1-5H3,(H,21,23)/t15-/m1/s1
InChIKeyXZZBEVBPDYIHTN-OAHLLOKOSA-N
XLogP4.91
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-diethoxyphosphoryl-4-fluoro-1-(4-hydroxyphenyl)but-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4-diethoxyphosphoryl-4-fluoro-1-(4-hydroxyphenyl)but-3-en-2-yl]carbamate (CID 91063952) is tert-butyl N-[(2R)-4-diethoxyphosphoryl-4-fluoro-1-(4-hydroxyphenyl)but-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-diethoxyphosphoryl-4-fluoro-1-(4-hydroxyphenyl)but-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-diethoxyphosphoryl-4-fluoro-1-(4-hydroxyphenyl)but-3-en-2-yl]carbamate is CCOP(=O)(OCC)C(F)=C[C@@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-4-diethoxyphosphoryl-4-fluoro-1-(4-hydroxyphenyl)but-3-en-2-yl]carbamate?
The InChIKey is XZZBEVBPDYIHTN-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H29FNO6P/c1-6-25-28(24,26-7-2)17(20)13-15(21-18(23)27-19(3,4)5)12-14-8-10-16(22)11-9-14/h8-11,13,15,22H,6-7,12H2,1-5H3,(H,21,23)/t15-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-4-diethoxyphosphoryl-4-fluoro-1-(4-hydroxyphenyl)but-3-en-2-yl]carbamate?
tert-butyl N-[(2R)-4-diethoxyphosphoryl-4-fluoro-1-(4-hydroxyphenyl)but-3-en-2-yl]carbamate has a molecular weight of 417.41 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-diethoxyphosphoryl-4-fluoro-1-(4-hydroxyphenyl)but-3-en-2-yl]carbamate is sourced from PubChem (CID 91063952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).