benzyl [3-methyl-4-[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxybutan-2-yl] carbonate

C23H28NO8P — CID 123987343

IUPACbenzyl [3-methyl-4-[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxybutan-2-yl] carbonate
SMILESCC(COP(=O)(NC1CCOC1=O)Oc1ccccc1)C(C)OC(=O)OCc1ccccc1
InChIInChI=1S/C23H28NO8P/c1-17(18(2)31-23(26)29-16-19-9-5-3-6-10-19)15-30-33(27,24-21-13-14-28-22(21)25)32-20-11-7-4-8-12-20/h3-12,17-18,21H,13-16H2,1-2H3,(H,24,27)
InChIKeyGQHPFIXWYDJDHA-UHFFFAOYSA-N
MW477.45 g/mol
LogP4.47
Rot. Bonds11

About benzyl [3-methyl-4-[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxybutan-2-yl] carbonate

benzyl [3-methyl-4-[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxybutan-2-yl] carbonate (PubChem CID 123987343) has the molecular formula C23H28NO8P and a molecular weight of 477.45 g/mol. Its IUPAC name is benzyl [3-methyl-4-[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxybutan-2-yl] carbonate.

Molecular Properties

Compound Namebenzyl [3-methyl-4-[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxybutan-2-yl] carbonate
PubChem CID123987343
Molecular FormulaC23H28NO8P
Molecular Weight477.45 g/mol
Exact Mass477.16
IUPAC Namebenzyl [3-methyl-4-[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxybutan-2-yl] carbonate
SMILESCC(COP(=O)(NC1CCOC1=O)Oc1ccccc1)C(C)OC(=O)OCc1ccccc1
InChIInChI=1S/C23H28NO8P/c1-17(18(2)31-23(26)29-16-19-9-5-3-6-10-19)15-30-33(27,24-21-13-14-28-22(21)25)32-20-11-7-4-8-12-20/h3-12,17-18,21H,13-16H2,1-2H3,(H,24,27)
InChIKeyGQHPFIXWYDJDHA-UHFFFAOYSA-N
XLogP4.47
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 54.47
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

3-[[methoxy(phenoxy)phosphoryl]amino]oxolan-2-one
CID 150064930
benzyl [(3R,5R)-4,4-difluoro-2-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] carbonate
CID 154487205
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1-ethenyl-3-methylurea
CID 118016206
benzyl (2S)-1-[(2S)-2-[(2-oxooxolan-3-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 14819159
N-(2-oxooxolan-3-yl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 2998651
benzyl (2S)-2-[[[(2R)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 165145432
[(2R,3R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4,4-difluoro-2-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] propanoate
CID 144827938
1-[3,3-difluoro-4-hydroxy-5-[[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 123785610
benzyl 2-(2-oxooxolan-3-yl)acetate
CID 91271905
1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-[[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4-methylidenepyrimidin-2-one
CID 118016205
benzyl 1-propan-2-yloxyethyl carbonate
CID 118149586
propan-2-yl 2-[[2-methylpropoxy(phenoxy)phosphoryl]amino]propanoate
CID 164823812

Frequently Asked Questions

What is the IUPAC name of benzyl [3-methyl-4-[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxybutan-2-yl] carbonate?
The IUPAC name of benzyl [3-methyl-4-[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxybutan-2-yl] carbonate (CID 123987343) is benzyl [3-methyl-4-[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxybutan-2-yl] carbonate.
What is the SMILES notation for benzyl [3-methyl-4-[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxybutan-2-yl] carbonate?
The canonical SMILES for benzyl [3-methyl-4-[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxybutan-2-yl] carbonate is CC(COP(=O)(NC1CCOC1=O)Oc1ccccc1)C(C)OC(=O)OCc1ccccc1.
What is the InChIKey of benzyl [3-methyl-4-[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxybutan-2-yl] carbonate?
The InChIKey is GQHPFIXWYDJDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28NO8P/c1-17(18(2)31-23(26)29-16-19-9-5-3-6-10-19)15-30-33(27,24-21-13-14-28-22(21)25)32-20-11-7-4-8-12-20/h3-12,17-18,21H,13-16H2,1-2H3,(H,24,27).
What are the key properties of benzyl [3-methyl-4-[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxybutan-2-yl] carbonate?
benzyl [3-methyl-4-[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxybutan-2-yl] carbonate has a molecular weight of 477.45 g/mol, XLogP of 4.47, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [3-methyl-4-[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxybutan-2-yl] carbonate is sourced from PubChem (CID 123987343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).