tert-butyl N-[(E,2R)-4-diethoxyphosphoryl-4-fluoro-1-oxobut-3-en-2-yl]carbamate

C13H23FNO6P — CID 89127115

IUPACtert-butyl N-[(E,2R)-4-diethoxyphosphoryl-4-fluoro-1-oxobut-3-en-2-yl]carbamate
SMILESCCOP(=O)(OCC)/C(F)=C/[C@H](C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23FNO6P/c1-6-19-22(18,20-7-2)11(14)8-10(9-16)15-12(17)21-13(3,4)5/h8-10H,6-7H2,1-5H3,(H,15,17)/b11-8+/t10-/m1/s1
InChIKeyGXMDBYUJHPAEKR-MXBGMFSPSA-N
MW339.30 g/mol
LogP3.16
Rot. Bonds8

About tert-butyl N-[(E,2R)-4-diethoxyphosphoryl-4-fluoro-1-oxobut-3-en-2-yl]carbamate

tert-butyl N-[(E,2R)-4-diethoxyphosphoryl-4-fluoro-1-oxobut-3-en-2-yl]carbamate (PubChem CID 89127115) has the molecular formula C13H23FNO6P and a molecular weight of 339.30 g/mol. Its IUPAC name is tert-butyl N-[(E,2R)-4-diethoxyphosphoryl-4-fluoro-1-oxobut-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2R)-4-diethoxyphosphoryl-4-fluoro-1-oxobut-3-en-2-yl]carbamate
PubChem CID89127115
Molecular FormulaC13H23FNO6P
Molecular Weight339.30 g/mol
Exact Mass339.12
IUPAC Nametert-butyl N-[(E,2R)-4-diethoxyphosphoryl-4-fluoro-1-oxobut-3-en-2-yl]carbamate
SMILESCCOP(=O)(OCC)/C(F)=C/[C@H](C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23FNO6P/c1-6-19-22(18,20-7-2)11(14)8-10(9-16)15-12(17)21-13(3,4)5/h8-10H,6-7H2,1-5H3,(H,15,17)/b11-8+/t10-/m1/s1
InChIKeyGXMDBYUJHPAEKR-MXBGMFSPSA-N
XLogP3.16
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(E,2S)-4-diethoxyphosphoryl-4-fluoro-1-hydroxybut-3-en-2-yl]carbamate
CID 58906699
(E,2R)-4-diethoxyphosphoryl-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid
CID 58906679
tert-butyl N-[(2R)-4-diethoxyphosphoryl-4-fluoro-1-(4-hydroxyphenyl)but-3-en-2-yl]carbamate
CID 91063952
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 87856844
tert-butyl N-[(2S)-1-oxopentan-2-yl]carbamate
CID 10262225
(2S)-4-diethoxyphosphoryl-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 11152504
(2R,3R)-4-diethoxyphosphoryl-4,4-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 15234920
tert-butyl N-[(2R)-1-[(1-diethoxyphosphoryl-2-oxobutyl)amino]-1-oxopropan-2-yl]carbamate
CID 101219920
tert-butyl N-[(2R)-1-fluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 86760074
tert-butyl N-[[ethoxy-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phosphoryl]methyl]carbamate
CID 10926216
tert-butyl N-[diethoxyphosphoryl-(4-methylphenyl)methyl]carbamate
CID 10832165
tert-butyl N-[(R)-diethoxyphosphoryl-(4-methylphenyl)methyl]carbamate
CID 101090705

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,2R)-4-diethoxyphosphoryl-4-fluoro-1-oxobut-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2R)-4-diethoxyphosphoryl-4-fluoro-1-oxobut-3-en-2-yl]carbamate (CID 89127115) is tert-butyl N-[(E,2R)-4-diethoxyphosphoryl-4-fluoro-1-oxobut-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2R)-4-diethoxyphosphoryl-4-fluoro-1-oxobut-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2R)-4-diethoxyphosphoryl-4-fluoro-1-oxobut-3-en-2-yl]carbamate is CCOP(=O)(OCC)/C(F)=C/[C@H](C=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,2R)-4-diethoxyphosphoryl-4-fluoro-1-oxobut-3-en-2-yl]carbamate?
The InChIKey is GXMDBYUJHPAEKR-MXBGMFSPSA-N. The full InChI is InChI=1S/C13H23FNO6P/c1-6-19-22(18,20-7-2)11(14)8-10(9-16)15-12(17)21-13(3,4)5/h8-10H,6-7H2,1-5H3,(H,15,17)/b11-8+/t10-/m1/s1.
What are the key properties of tert-butyl N-[(E,2R)-4-diethoxyphosphoryl-4-fluoro-1-oxobut-3-en-2-yl]carbamate?
tert-butyl N-[(E,2R)-4-diethoxyphosphoryl-4-fluoro-1-oxobut-3-en-2-yl]carbamate has a molecular weight of 339.30 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2R)-4-diethoxyphosphoryl-4-fluoro-1-oxobut-3-en-2-yl]carbamate is sourced from PubChem (CID 89127115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).