(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[5-[(4-methoxyphenyl)methoxy]pent-3-yn-2-yl]azetidin-2-one

C24H37NO4Si — CID 138115684

IUPAC(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[5-[(4-methoxyphenyl)methoxy]pent-3-yn-2-yl]azetidin-2-one
SMILESCOc1ccc(COCC#CC(C)[C@H]2NC(=O)[C@@H]2[C@@H](C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C24H37NO4Si/c1-17(10-9-15-28-16-19-11-13-20(27-6)14-12-19)22-21(23(26)25-22)18(2)29-30(7,8)24(3,4)5/h11-14,17-18,21-22H,15-16H2,1-8H3,(H,25,26)/t17?,18-,21-,22-/m1/s1
InChIKeyARKGGXSQXAMILX-WKDJJAKYSA-N
MW431.65 g/mol
LogP4.38
Rot. Bonds8

About (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[5-[(4-methoxyphenyl)methoxy]pent-3-yn-2-yl]azetidin-2-one

(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[5-[(4-methoxyphenyl)methoxy]pent-3-yn-2-yl]azetidin-2-one (PubChem CID 138115684) has the molecular formula C24H37NO4Si and a molecular weight of 431.65 g/mol. Its IUPAC name is (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[5-[(4-methoxyphenyl)methoxy]pent-3-yn-2-yl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[5-[(4-methoxyphenyl)methoxy]pent-3-yn-2-yl]azetidin-2-one
PubChem CID138115684
Molecular FormulaC24H37NO4Si
Molecular Weight431.65 g/mol
Exact Mass431.25
IUPAC Name(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[5-[(4-methoxyphenyl)methoxy]pent-3-yn-2-yl]azetidin-2-one
SMILESCOc1ccc(COCC#CC(C)[C@H]2NC(=O)[C@@H]2[C@@H](C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C24H37NO4Si/c1-17(10-9-15-28-16-19-11-13-20(27-6)14-12-19)22-21(23(26)25-22)18(2)29-30(7,8)24(3,4)5/h11-14,17-18,21-22H,15-16H2,1-8H3,(H,25,26)/t17?,18-,21-,22-/m1/s1
InChIKeyARKGGXSQXAMILX-WKDJJAKYSA-N
XLogP4.38
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.65
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-7-[(4-methoxyphenyl)methoxy]-N,2,4,6-tetramethyloct-4-enamide
CID 11752270
(2R,3S)-N-[(4S,8R)-4-ethyl-8-methyldec-9-enyl]-3-[(4-methoxyphenyl)methoxy]-2-methylpent-4-enamide
CID 54597455
(3R,4S,7R,11S)-11-ethyl-4-[(4-methoxyphenyl)methoxy]-3,7-dimethyl-1-azacyclotetradec-5-en-2-one
CID 134846930
(3S,4R)-1-Bromo-3-{(R)-1-[tert-butyl(dimethyl)-silyloxy]ethyl}-4-[5-(4-methoxybenzyloxy)pent-3-yn-2-yl]azetidin-2-one
CID 138374083
(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-[(4-methoxyphenyl)methoxy]-2-methylpentanamide
CID 178341537
1-[Tert-butyl(dimethyl)silyl]-4-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]azetidin-2-one
CID 10690766
(3S,4S)-3-[(1R)-1-t-butyldimethylsilyloxyethyl]-4-[(1R)-1-p-methoxybenzyloxycarbonylethyl]azetidin-2-one
CID 15223699
(4R)-1-[tert-butyl(dimethyl)silyl]-4-[2-[butyl(dimethyl)silyl]oxyethyl]-3-[1-[(4-methoxyphenyl)methoxy]propan-2-ylidene]azetidin-2-one
CID 54001265
(4-methoxyphenyl)methyl 2-[(3S,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-prop-2-ynylazetidin-1-yl]acetate
CID 57027752
(4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-4-(4-methoxyphenyl)-3-sulfanylidenebutan-2-yl]azetidin-2-one
CID 57048956
(3S,4S)-3-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-4-[(2R)-1-(4-methoxyphenyl)-1-sulfanylidenepropan-2-yl]azetidin-2-one
CID 57151789
(4-methoxyphenyl)methyl (4S,5S,6S)-3-(iodomethyl)-4-methyl-7-oxo-6-(1-triethylsilyloxyethyl)-1-azoniabicyclo[3.2.0]hept-2-ene-1-carboxylate
CID 57306525

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[5-[(4-methoxyphenyl)methoxy]pent-3-yn-2-yl]azetidin-2-one?
The IUPAC name of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[5-[(4-methoxyphenyl)methoxy]pent-3-yn-2-yl]azetidin-2-one (CID 138115684) is (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[5-[(4-methoxyphenyl)methoxy]pent-3-yn-2-yl]azetidin-2-one.
What is the SMILES notation for (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[5-[(4-methoxyphenyl)methoxy]pent-3-yn-2-yl]azetidin-2-one?
The canonical SMILES for (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[5-[(4-methoxyphenyl)methoxy]pent-3-yn-2-yl]azetidin-2-one is COc1ccc(COCC#CC(C)[C@H]2NC(=O)[C@@H]2[C@@H](C)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[5-[(4-methoxyphenyl)methoxy]pent-3-yn-2-yl]azetidin-2-one?
The InChIKey is ARKGGXSQXAMILX-WKDJJAKYSA-N. The full InChI is InChI=1S/C24H37NO4Si/c1-17(10-9-15-28-16-19-11-13-20(27-6)14-12-19)22-21(23(26)25-22)18(2)29-30(7,8)24(3,4)5/h11-14,17-18,21-22H,15-16H2,1-8H3,(H,25,26)/t17?,18-,21-,22-/m1/s1.
What are the key properties of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[5-[(4-methoxyphenyl)methoxy]pent-3-yn-2-yl]azetidin-2-one?
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[5-[(4-methoxyphenyl)methoxy]pent-3-yn-2-yl]azetidin-2-one has a molecular weight of 431.65 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[5-[(4-methoxyphenyl)methoxy]pent-3-yn-2-yl]azetidin-2-one is sourced from PubChem (CID 138115684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).