5-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]pent-2-ynyl diethyl phosphate

C20H38NO6PSi — CID 11730026

IUPAC5-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]pent-2-ynyl diethyl phosphate
SMILESCCOP(=O)(OCC)OCC#CCC[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38NO6PSi/c1-9-24-28(23,25-10-2)26-15-13-11-12-14-17-18(19(22)21-17)16(3)27-29(7,8)20(4,5)6/h16-18H,9-10,12,14-15H2,1-8H3,(H,21,22)/t16-,17-,18-/m1/s1
InChIKeyHHDSXJCSHJJBEA-KZNAEPCWSA-N
MW447.59 g/mol
LogP4.49
Rot. Bonds11

About 5-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]pent-2-ynyl diethyl phosphate

5-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]pent-2-ynyl diethyl phosphate (PubChem CID 11730026) has the molecular formula C20H38NO6PSi and a molecular weight of 447.59 g/mol. Its IUPAC name is 5-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]pent-2-ynyl diethyl phosphate.

Molecular Properties

Compound Name5-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]pent-2-ynyl diethyl phosphate
PubChem CID11730026
Molecular FormulaC20H38NO6PSi
Molecular Weight447.59 g/mol
Exact Mass447.22
IUPAC Name5-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]pent-2-ynyl diethyl phosphate
SMILESCCOP(=O)(OCC)OCC#CCC[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38NO6PSi/c1-9-24-28(23,25-10-2)26-15-13-11-12-14-17-18(19(22)21-17)16(3)27-29(7,8)20(4,5)6/h16-18H,9-10,12,14-15H2,1-8H3,(H,21,22)/t16-,17-,18-/m1/s1
InChIKeyHHDSXJCSHJJBEA-KZNAEPCWSA-N
XLogP4.49
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]pent-2-ynyl diethyl phosphate?
The IUPAC name of 5-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]pent-2-ynyl diethyl phosphate (CID 11730026) is 5-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]pent-2-ynyl diethyl phosphate.
What is the SMILES notation for 5-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]pent-2-ynyl diethyl phosphate?
The canonical SMILES for 5-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]pent-2-ynyl diethyl phosphate is CCOP(=O)(OCC)OCC#CCC[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 5-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]pent-2-ynyl diethyl phosphate?
The InChIKey is HHDSXJCSHJJBEA-KZNAEPCWSA-N. The full InChI is InChI=1S/C20H38NO6PSi/c1-9-24-28(23,25-10-2)26-15-13-11-12-14-17-18(19(22)21-17)16(3)27-29(7,8)20(4,5)6/h16-18H,9-10,12,14-15H2,1-8H3,(H,21,22)/t16-,17-,18-/m1/s1.
What are the key properties of 5-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]pent-2-ynyl diethyl phosphate?
5-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]pent-2-ynyl diethyl phosphate has a molecular weight of 447.59 g/mol, XLogP of 4.49, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]pent-2-ynyl diethyl phosphate is sourced from PubChem (CID 11730026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).