methyl (2S)-2-[[(3aR,7aR)-1,3-bis(trimethylsilylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]oxy]-2-phenylacetate

C23H41N2O3PSi2 — CID 23421765

IUPACmethyl (2S)-2-[[(3aR,7aR)-1,3-bis(trimethylsilylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]oxy]-2-phenylacetate
SMILESCOC(=O)[C@@H](OP1N(C[Si](C)(C)C)[C@@H]2CCCC[C@H]2N1C[Si](C)(C)C)c1ccccc1
InChIInChI=1S/C23H41N2O3PSi2/c1-27-23(26)22(19-13-9-8-10-14-19)28-29-24(17-30(2,3)4)20-15-11-12-16-21(20)25(29)18-31(5,6)7/h8-10,13-14,20-22H,11-12,15-18H2,1-7H3/t20-,21-,22+/m1/s1
InChIKeyVJFKZQGGBYCQKJ-VSKRKVRLSA-N
MW480.74 g/mol
LogP5.83
Rot. Bonds8

About methyl (2S)-2-[[(3aR,7aR)-1,3-bis(trimethylsilylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]oxy]-2-phenylacetate

methyl (2S)-2-[[(3aR,7aR)-1,3-bis(trimethylsilylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]oxy]-2-phenylacetate (PubChem CID 23421765) has the molecular formula C23H41N2O3PSi2 and a molecular weight of 480.74 g/mol. Its IUPAC name is methyl (2S)-2-[[(3aR,7aR)-1,3-bis(trimethylsilylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]oxy]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(3aR,7aR)-1,3-bis(trimethylsilylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]oxy]-2-phenylacetate
PubChem CID23421765
Molecular FormulaC23H41N2O3PSi2
Molecular Weight480.74 g/mol
Exact Mass480.24
IUPAC Namemethyl (2S)-2-[[(3aR,7aR)-1,3-bis(trimethylsilylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]oxy]-2-phenylacetate
SMILESCOC(=O)[C@@H](OP1N(C[Si](C)(C)C)[C@@H]2CCCC[C@H]2N1C[Si](C)(C)C)c1ccccc1
InChIInChI=1S/C23H41N2O3PSi2/c1-27-23(26)22(19-13-9-8-10-14-19)28-29-24(17-30(2,3)4)20-15-11-12-16-21(20)25(29)18-31(5,6)7/h8-10,13-14,20-22H,11-12,15-18H2,1-7H3/t20-,21-,22+/m1/s1
InChIKeyVJFKZQGGBYCQKJ-VSKRKVRLSA-N
XLogP5.83
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.74
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(3aR,7aR)-1,3-bis(trimethylsilylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]oxy]-2-phenylacetate with MolForge

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Related Compounds

methyl (2R)-2-cyclohexyloxy-2-phenylacetate
CID 45114259
methyl 2-phenyl-2-trimethylsilyloxyacetate
CID 601544
(2R)-N-cyclohexyl-2-methoxy-2-phenylacetamide
CID 101462807
methyl 2-(cyclohexylamino)-2-phenylacetate
CID 3755192
methyl 2-amino-3-cyclohexyl-3-phenylpropanoate;hydrochloride
CID 175237922
methyl 3-(cyclopentylamino)-2-phenylpropanoate
CID 64565196
methyl 2-(2-cyclohexylethylamino)-2-phenylacetate
CID 78993355
methyl (2S)-2-phenyl-2-propan-2-yloxyacetate
CID 102179999
methyl 2-phenyl-2-propan-2-yloxyacetate
CID 75094315
methyl 2-(2-bromoacetyl)oxy-2-phenylacetate
CID 87076248
(2-methoxy-2-oxo-1-phenylethyl) 3-oxobutanoate
CID 54537935
methyl 3-[2-(hydroxymethyl)azepan-1-yl]-2-phenylpropanoate
CID 116635216

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(3aR,7aR)-1,3-bis(trimethylsilylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]oxy]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[[(3aR,7aR)-1,3-bis(trimethylsilylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]oxy]-2-phenylacetate (CID 23421765) is methyl (2S)-2-[[(3aR,7aR)-1,3-bis(trimethylsilylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]oxy]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[[(3aR,7aR)-1,3-bis(trimethylsilylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]oxy]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[[(3aR,7aR)-1,3-bis(trimethylsilylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]oxy]-2-phenylacetate is COC(=O)[C@@H](OP1N(C[Si](C)(C)C)[C@@H]2CCCC[C@H]2N1C[Si](C)(C)C)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(3aR,7aR)-1,3-bis(trimethylsilylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]oxy]-2-phenylacetate?
The InChIKey is VJFKZQGGBYCQKJ-VSKRKVRLSA-N. The full InChI is InChI=1S/C23H41N2O3PSi2/c1-27-23(26)22(19-13-9-8-10-14-19)28-29-24(17-30(2,3)4)20-15-11-12-16-21(20)25(29)18-31(5,6)7/h8-10,13-14,20-22H,11-12,15-18H2,1-7H3/t20-,21-,22+/m1/s1.
What are the key properties of methyl (2S)-2-[[(3aR,7aR)-1,3-bis(trimethylsilylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]oxy]-2-phenylacetate?
methyl (2S)-2-[[(3aR,7aR)-1,3-bis(trimethylsilylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]oxy]-2-phenylacetate has a molecular weight of 480.74 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(3aR,7aR)-1,3-bis(trimethylsilylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]oxy]-2-phenylacetate is sourced from PubChem (CID 23421765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).