(3S,4S)-1-[tert-butyl(dimethyl)silyl]-4-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one

C26H35NO4Si — CID 139603457

IUPAC(3S,4S)-1-[tert-butyl(dimethyl)silyl]-4-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one
SMILESC[C@H](O)[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[C@@H]1[C@H]1COC(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C26H35NO4Si/c1-18(28)22-23(27(24(22)29)32(5,6)25(2,3)4)21-17-30-26(31-21,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,18,21-23,28H,17H2,1-6H3/t18-,21+,22+,23+/m0/s1
InChIKeyRCYHNDYJGZTKDM-JBJBFBLISA-N
MW453.66 g/mol
LogP4.52
Rot. Bonds5

About (3S,4S)-1-[tert-butyl(dimethyl)silyl]-4-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one

(3S,4S)-1-[tert-butyl(dimethyl)silyl]-4-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one (PubChem CID 139603457) has the molecular formula C26H35NO4Si and a molecular weight of 453.66 g/mol. Its IUPAC name is (3S,4S)-1-[tert-butyl(dimethyl)silyl]-4-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-[tert-butyl(dimethyl)silyl]-4-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one
PubChem CID139603457
Molecular FormulaC26H35NO4Si
Molecular Weight453.66 g/mol
Exact Mass453.23
IUPAC Name(3S,4S)-1-[tert-butyl(dimethyl)silyl]-4-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one
SMILESC[C@H](O)[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[C@@H]1[C@H]1COC(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C26H35NO4Si/c1-18(28)22-23(27(24(22)29)32(5,6)25(2,3)4)21-17-30-26(31-21,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,18,21-23,28H,17H2,1-6H3/t18-,21+,22+,23+/m0/s1
InChIKeyRCYHNDYJGZTKDM-JBJBFBLISA-N
XLogP4.52
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.66
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-3-benzyl-3-[(1S)-1-hydroxyethyl]-1-methoxy-4-[(4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one
CID 67833740
(3S,4S)-4-[(4S)-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxyethyl]-1-[methoxy(phenyl)methyl]azetidin-2-one
CID 67834767
(3S,4S)-1-[tert-butyl(dimethyl)silyl]-4-[(3S)-5,5-diphenyloxolan-3-yl]-3-(2-hydroxyethyl)azetidin-2-one
CID 67835018
(3S,4S)-1-[tert-butyl(dimethyl)silyl]-4-[(3S)-5,5-diphenyloxolan-3-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one
CID 67835020
(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[(1R)-1-methoxy-2-trityloxyethyl]azetidin-2-one
CID 70459133
(3R,4S)-1-[2-[tert-butyl(dimethyl)silyl]ethyl]-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-phenylmethoxyazetidin-2-one
CID 123307028
(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[(4S)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one
CID 139795483
(3S,4S)-1-benzyl-3-[(1R)-1-hydroxyethyl]-4-[(4R)-2-phenyl-1,3-dioxolan-4-yl]azetidin-2-one
CID 139795494
(3R,4S)-1-[2-[tert-butyl(dimethyl)silyl]ethyl]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one
CID 140611234

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[tert-butyl(dimethyl)silyl]-4-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one?
The IUPAC name of (3S,4S)-1-[tert-butyl(dimethyl)silyl]-4-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one (CID 139603457) is (3S,4S)-1-[tert-butyl(dimethyl)silyl]-4-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one.
What is the SMILES notation for (3S,4S)-1-[tert-butyl(dimethyl)silyl]-4-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one?
The canonical SMILES for (3S,4S)-1-[tert-butyl(dimethyl)silyl]-4-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one is C[C@H](O)[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[C@@H]1[C@H]1COC(c2ccccc2)(c2ccccc2)O1.
What is the InChIKey of (3S,4S)-1-[tert-butyl(dimethyl)silyl]-4-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one?
The InChIKey is RCYHNDYJGZTKDM-JBJBFBLISA-N. The full InChI is InChI=1S/C26H35NO4Si/c1-18(28)22-23(27(24(22)29)32(5,6)25(2,3)4)21-17-30-26(31-21,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,18,21-23,28H,17H2,1-6H3/t18-,21+,22+,23+/m0/s1.
What are the key properties of (3S,4S)-1-[tert-butyl(dimethyl)silyl]-4-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one?
(3S,4S)-1-[tert-butyl(dimethyl)silyl]-4-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one has a molecular weight of 453.66 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[tert-butyl(dimethyl)silyl]-4-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one is sourced from PubChem (CID 139603457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).