benzyl (2S)-2-[bis[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy]phosphorylamino]propanoate

C30H44N3O9P — CID 175799052

IUPACbenzyl (2S)-2-[bis[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy]phosphorylamino]propanoate
SMILESCOC[C@@]1(COP(=O)(N[C@@H](C)C(=O)OCc2ccccc2)OC[C@]2(COC)C(=O)C3CCN2CC3)C(=O)C2CCN1CC2
InChIInChI=1S/C30H44N3O9P/c1-22(28(36)40-17-23-7-5-4-6-8-23)31-43(37,41-20-29(18-38-2)26(34)24-9-13-32(29)14-10-24)42-21-30(19-39-3)27(35)25-11-15-33(30)16-12-25/h4-8,22,24-25H,9-21H2,1-3H3,(H,31,37)/t22-,29+,30+/m0/s1
InChIKeyGIUIRPOPTBIVRB-XOHQIPOJSA-N
MW621.67 g/mol
LogP2.21
Rot. Bonds15

About benzyl (2S)-2-[bis[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy]phosphorylamino]propanoate

benzyl (2S)-2-[bis[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy]phosphorylamino]propanoate (PubChem CID 175799052) has the molecular formula C30H44N3O9P and a molecular weight of 621.67 g/mol. Its IUPAC name is benzyl (2S)-2-[bis[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy]phosphorylamino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[bis[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy]phosphorylamino]propanoate
PubChem CID175799052
Molecular FormulaC30H44N3O9P
Molecular Weight621.67 g/mol
Exact Mass621.28
IUPAC Namebenzyl (2S)-2-[bis[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy]phosphorylamino]propanoate
SMILESCOC[C@@]1(COP(=O)(N[C@@H](C)C(=O)OCc2ccccc2)OC[C@]2(COC)C(=O)C3CCN2CC3)C(=O)C2CCN1CC2
InChIInChI=1S/C30H44N3O9P/c1-22(28(36)40-17-23-7-5-4-6-8-23)31-43(37,41-20-29(18-38-2)26(34)24-9-13-32(29)14-10-24)42-21-30(19-39-3)27(35)25-11-15-33(30)16-12-25/h4-8,22,24-25H,9-21H2,1-3H3,(H,31,37)/t22-,29+,30+/m0/s1
InChIKeyGIUIRPOPTBIVRB-XOHQIPOJSA-N
XLogP2.21
TPSA132.94 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.67
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

benzyl bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] phosphate
CID 167424785
propan-2-yl (2S)-2-[[[(2S,4S,6R)-2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 175799490
benzyl (2S)-2-[[[(2R)-3-oxo-1-azabicyclo[2.2.1]heptan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 165145432
[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[4-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxymethyl]phenyl]carbamate
CID 165145303
bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] (E)-but-2-enedioate
CID 165145315
benzyl (2S)-2-[[iodo(phenoxy)phosphoryl]amino]propanoate
CID 145274356
benzyl 2-(cyclopentylamino)propanoate
CID 123711216
benzyl 2-(pyrrolidin-3-ylamino)propanoate
CID 19853358
benzyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 129234873
benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-(2-chloroethenyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 91590992
benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-[(Z)-2-chloroethenyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 87710294
benzyl 3-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpropanoate
CID 106484236

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[bis[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy]phosphorylamino]propanoate?
The IUPAC name of benzyl (2S)-2-[bis[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy]phosphorylamino]propanoate (CID 175799052) is benzyl (2S)-2-[bis[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy]phosphorylamino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[bis[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy]phosphorylamino]propanoate?
The canonical SMILES for benzyl (2S)-2-[bis[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy]phosphorylamino]propanoate is COC[C@@]1(COP(=O)(N[C@@H](C)C(=O)OCc2ccccc2)OC[C@]2(COC)C(=O)C3CCN2CC3)C(=O)C2CCN1CC2.
What is the InChIKey of benzyl (2S)-2-[bis[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy]phosphorylamino]propanoate?
The InChIKey is GIUIRPOPTBIVRB-XOHQIPOJSA-N. The full InChI is InChI=1S/C30H44N3O9P/c1-22(28(36)40-17-23-7-5-4-6-8-23)31-43(37,41-20-29(18-38-2)26(34)24-9-13-32(29)14-10-24)42-21-30(19-39-3)27(35)25-11-15-33(30)16-12-25/h4-8,22,24-25H,9-21H2,1-3H3,(H,31,37)/t22-,29+,30+/m0/s1.
What are the key properties of benzyl (2S)-2-[bis[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy]phosphorylamino]propanoate?
benzyl (2S)-2-[bis[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy]phosphorylamino]propanoate has a molecular weight of 621.67 g/mol, XLogP of 2.21, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[bis[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy]phosphorylamino]propanoate is sourced from PubChem (CID 175799052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).