(3S,4S)-3-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-4-[(2R)-1-(4-methoxyphenyl)-1-sulfanylidenepropan-2-yl]azetidin-2-one

C31H37NO3SSi — CID 57151789

IUPAC(3S,4S)-3-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-4-[(2R)-1-(4-methoxyphenyl)-1-sulfanylidenepropan-2-yl]azetidin-2-one
SMILESCOc1ccc(C(=S)[C@H](C)[C@H]2NC(=O)[C@@H]2[C@@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C31H37NO3SSi/c1-21(29(36)23-17-19-24(34-6)20-18-23)28-27(30(33)32-28)22(2)35-37(31(3,4)5,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-22,27-28H,1-6H3,(H,32,33)/t21-,22-,27-,28-/m1/s1
InChIKeyNZRTYOLLBYIXID-TUJIQRHUSA-N
MW531.79 g/mol
LogP5.13
Rot. Bonds9

About (3S,4S)-3-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-4-[(2R)-1-(4-methoxyphenyl)-1-sulfanylidenepropan-2-yl]azetidin-2-one

(3S,4S)-3-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-4-[(2R)-1-(4-methoxyphenyl)-1-sulfanylidenepropan-2-yl]azetidin-2-one (PubChem CID 57151789) has the molecular formula C31H37NO3SSi and a molecular weight of 531.79 g/mol. Its IUPAC name is (3S,4S)-3-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-4-[(2R)-1-(4-methoxyphenyl)-1-sulfanylidenepropan-2-yl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-4-[(2R)-1-(4-methoxyphenyl)-1-sulfanylidenepropan-2-yl]azetidin-2-one
PubChem CID57151789
Molecular FormulaC31H37NO3SSi
Molecular Weight531.79 g/mol
Exact Mass531.23
IUPAC Name(3S,4S)-3-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-4-[(2R)-1-(4-methoxyphenyl)-1-sulfanylidenepropan-2-yl]azetidin-2-one
SMILESCOc1ccc(C(=S)[C@H](C)[C@H]2NC(=O)[C@@H]2[C@@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C31H37NO3SSi/c1-21(29(36)23-17-19-24(34-6)20-18-23)28-27(30(33)32-28)22(2)35-37(31(3,4)5,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-22,27-28H,1-6H3,(H,32,33)/t21-,22-,27-,28-/m1/s1
InChIKeyNZRTYOLLBYIXID-TUJIQRHUSA-N
XLogP5.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.79
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-4-[(2R)-1-(4-methoxyphenyl)-1-sulfanylidenepropan-2-yl]azetidin-2-one?
The IUPAC name of (3S,4S)-3-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-4-[(2R)-1-(4-methoxyphenyl)-1-sulfanylidenepropan-2-yl]azetidin-2-one (CID 57151789) is (3S,4S)-3-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-4-[(2R)-1-(4-methoxyphenyl)-1-sulfanylidenepropan-2-yl]azetidin-2-one.
What is the SMILES notation for (3S,4S)-3-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-4-[(2R)-1-(4-methoxyphenyl)-1-sulfanylidenepropan-2-yl]azetidin-2-one?
The canonical SMILES for (3S,4S)-3-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-4-[(2R)-1-(4-methoxyphenyl)-1-sulfanylidenepropan-2-yl]azetidin-2-one is COc1ccc(C(=S)[C@H](C)[C@H]2NC(=O)[C@@H]2[C@@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of (3S,4S)-3-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-4-[(2R)-1-(4-methoxyphenyl)-1-sulfanylidenepropan-2-yl]azetidin-2-one?
The InChIKey is NZRTYOLLBYIXID-TUJIQRHUSA-N. The full InChI is InChI=1S/C31H37NO3SSi/c1-21(29(36)23-17-19-24(34-6)20-18-23)28-27(30(33)32-28)22(2)35-37(31(3,4)5,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-22,27-28H,1-6H3,(H,32,33)/t21-,22-,27-,28-/m1/s1.
What are the key properties of (3S,4S)-3-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-4-[(2R)-1-(4-methoxyphenyl)-1-sulfanylidenepropan-2-yl]azetidin-2-one?
(3S,4S)-3-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-4-[(2R)-1-(4-methoxyphenyl)-1-sulfanylidenepropan-2-yl]azetidin-2-one has a molecular weight of 531.79 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-4-[(2R)-1-(4-methoxyphenyl)-1-sulfanylidenepropan-2-yl]azetidin-2-one is sourced from PubChem (CID 57151789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).