prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[2-oxo-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

C43H52N3O5PSi — CID 139772807

About prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[2-oxo-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[2-oxo-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 139772807) has the molecular formula C43H52N3O5PSi and a molecular weight of 749.97 g/mol. Its IUPAC name is prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[2-oxo-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[2-oxo-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• PubChem CID: 139772807
• Molecular Formula: C43H52N3O5PSi
• Molecular Weight: 749.97 g/mol
• Exact Mass: 749.34
• IUPAC Name: prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[2-oxo-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• SMILES: C=CCOC(=O)C(N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1CC(=O)c1cn2c(n1)CCCC2)=P(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C43H52N3O5PSi/c1-8-28-50-42(49)41(52(32-20-12-9-13-21-32,33-22-14-10-15-23-33)34-24-16-11-17-25-34)46-36(29-37(47)35-30-45-27-19-18-26-38(45)44-35)39(40(46)48)31(2)51-53(6,7)43(3,4)5/h8-17,20-25,30-31,36,39H,1,18-19,26-29H2,2-7H3/t31-,36-,39-/m1/s1
• InChIKey: QLFOJVNHIJMAAH-DCWJVADPSA-N
• XLogP: 6.88
• TPSA: 90.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.97
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[2-oxo-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The IUPAC name of prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[2-oxo-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 139772807) is prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[2-oxo-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

What is the SMILES notation for prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[2-oxo-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The canonical SMILES for prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[2-oxo-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is C=CCOC(=O)C(N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1CC(=O)c1cn2c(n1)CCCC2)=P(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[2-oxo-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The InChIKey is QLFOJVNHIJMAAH-DCWJVADPSA-N. The full InChI is InChI=1S/C43H52N3O5PSi/c1-8-28-50-42(49)41(52(32-20-12-9-13-21-32,33-22-14-10-15-23-33)34-24-16-11-17-25-34)46-36(29-37(47)35-30-45-27-19-18-26-38(45)44-35)39(40(46)48)31(2)51-53(6,7)43(3,4)5/h8-17,20-25,30-31,36,39H,1,18-19,26-29H2,2-7H3/t31-,36-,39-/m1/s1.

What are the key properties of prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[2-oxo-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[2-oxo-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 749.97 g/mol, XLogP of 6.88, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[2-oxo-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 139772807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).