(3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1S)-2-[[(2S,4S,5R)-3,4-dimethyl-2-oxo-5-phenyl-1,3,2λ5-oxazaphospholidin-2-yl]oxy]cyclohex-2-en-1-yl]azetidin-2-one

C27H43N2O5PSi — CID 10940455

IUPAC(3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1S)-2-[[(2S,4S,5R)-3,4-dimethyl-2-oxo-5-phenyl-1,3,2λ5-oxazaphospholidin-2-yl]oxy]cyclohex-2-en-1-yl]azetidin-2-one
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)N[C@H]1[C@@H]1CCCC=C1O[P@@]1(=O)O[C@H](c2ccccc2)[C@H](C)N1C
InChIInChI=1S/C27H43N2O5PSi/c1-18-25(20-14-10-9-11-15-20)33-35(31,29(18)6)32-22-17-13-12-16-21(22)24-23(26(30)28-24)19(2)34-36(7,8)27(3,4)5/h9-11,14-15,17-19,21,23-25H,12-13,16H2,1-8H3,(H,28,30)/t18-,19-,21+,23-,24-,25-,35+/m0/s1
InChIKeyBVWZLXZWFMOEMH-MUTWPTQOSA-N
MW534.71 g/mol
LogP6.41
Rot. Bonds7

About (3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1S)-2-[[(2S,4S,5R)-3,4-dimethyl-2-oxo-5-phenyl-1,3,2λ5-oxazaphospholidin-2-yl]oxy]cyclohex-2-en-1-yl]azetidin-2-one

(3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1S)-2-[[(2S,4S,5R)-3,4-dimethyl-2-oxo-5-phenyl-1,3,2λ5-oxazaphospholidin-2-yl]oxy]cyclohex-2-en-1-yl]azetidin-2-one (PubChem CID 10940455) has the molecular formula C27H43N2O5PSi and a molecular weight of 534.71 g/mol. Its IUPAC name is (3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1S)-2-[[(2S,4S,5R)-3,4-dimethyl-2-oxo-5-phenyl-1,3,2λ5-oxazaphospholidin-2-yl]oxy]cyclohex-2-en-1-yl]azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1S)-2-[[(2S,4S,5R)-3,4-dimethyl-2-oxo-5-phenyl-1,3,2λ5-oxazaphospholidin-2-yl]oxy]cyclohex-2-en-1-yl]azetidin-2-one
PubChem CID10940455
Molecular FormulaC27H43N2O5PSi
Molecular Weight534.71 g/mol
Exact Mass534.27
IUPAC Name(3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1S)-2-[[(2S,4S,5R)-3,4-dimethyl-2-oxo-5-phenyl-1,3,2λ5-oxazaphospholidin-2-yl]oxy]cyclohex-2-en-1-yl]azetidin-2-one
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)N[C@H]1[C@@H]1CCCC=C1O[P@@]1(=O)O[C@H](c2ccccc2)[C@H](C)N1C
InChIInChI=1S/C27H43N2O5PSi/c1-18-25(20-14-10-9-11-15-20)33-35(31,29(18)6)32-22-17-13-12-16-21(22)24-23(26(30)28-24)19(2)34-36(7,8)27(3,4)5/h9-11,14-15,17-19,21,23-25H,12-13,16H2,1-8H3,(H,28,30)/t18-,19-,21+,23-,24-,25-,35+/m0/s1
InChIKeyBVWZLXZWFMOEMH-MUTWPTQOSA-N
XLogP6.41
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.71
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1S)-2-[[(2S,4S,5R)-3,4-dimethyl-2-oxo-5-phenyl-1,3,2λ5-oxazaphospholidin-2-yl]oxy]cyclohex-2-en-1-yl]azetidin-2-one?
The IUPAC name of (3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1S)-2-[[(2S,4S,5R)-3,4-dimethyl-2-oxo-5-phenyl-1,3,2λ5-oxazaphospholidin-2-yl]oxy]cyclohex-2-en-1-yl]azetidin-2-one (CID 10940455) is (3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1S)-2-[[(2S,4S,5R)-3,4-dimethyl-2-oxo-5-phenyl-1,3,2λ5-oxazaphospholidin-2-yl]oxy]cyclohex-2-en-1-yl]azetidin-2-one.
What is the SMILES notation for (3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1S)-2-[[(2S,4S,5R)-3,4-dimethyl-2-oxo-5-phenyl-1,3,2λ5-oxazaphospholidin-2-yl]oxy]cyclohex-2-en-1-yl]azetidin-2-one?
The canonical SMILES for (3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1S)-2-[[(2S,4S,5R)-3,4-dimethyl-2-oxo-5-phenyl-1,3,2λ5-oxazaphospholidin-2-yl]oxy]cyclohex-2-en-1-yl]azetidin-2-one is C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)N[C@H]1[C@@H]1CCCC=C1O[P@@]1(=O)O[C@H](c2ccccc2)[C@H](C)N1C.
What is the InChIKey of (3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1S)-2-[[(2S,4S,5R)-3,4-dimethyl-2-oxo-5-phenyl-1,3,2λ5-oxazaphospholidin-2-yl]oxy]cyclohex-2-en-1-yl]azetidin-2-one?
The InChIKey is BVWZLXZWFMOEMH-MUTWPTQOSA-N. The full InChI is InChI=1S/C27H43N2O5PSi/c1-18-25(20-14-10-9-11-15-20)33-35(31,29(18)6)32-22-17-13-12-16-21(22)24-23(26(30)28-24)19(2)34-36(7,8)27(3,4)5/h9-11,14-15,17-19,21,23-25H,12-13,16H2,1-8H3,(H,28,30)/t18-,19-,21+,23-,24-,25-,35+/m0/s1.
What are the key properties of (3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1S)-2-[[(2S,4S,5R)-3,4-dimethyl-2-oxo-5-phenyl-1,3,2λ5-oxazaphospholidin-2-yl]oxy]cyclohex-2-en-1-yl]azetidin-2-one?
(3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1S)-2-[[(2S,4S,5R)-3,4-dimethyl-2-oxo-5-phenyl-1,3,2λ5-oxazaphospholidin-2-yl]oxy]cyclohex-2-en-1-yl]azetidin-2-one has a molecular weight of 534.71 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1S)-2-[[(2S,4S,5R)-3,4-dimethyl-2-oxo-5-phenyl-1,3,2λ5-oxazaphospholidin-2-yl]oxy]cyclohex-2-en-1-yl]azetidin-2-one is sourced from PubChem (CID 10940455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).