(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-naphthalen-1-ylpropa-1,2-dienyl)azetidin-2-one

C24H31NO2Si — CID 135080040

IUPAC(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-naphthalen-1-ylpropa-1,2-dienyl)azetidin-2-one
SMILESC=C=C(c1cccc2ccccc12)[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H31NO2Si/c1-8-18(20-15-11-13-17-12-9-10-14-19(17)20)22-21(23(26)25-22)16(2)27-28(6,7)24(3,4)5/h9-16,21-22H,1H2,2-7H3,(H,25,26)/t16-,21-,22-/m1/s1
InChIKeyJNIBOMCGNDWVOC-NPFVIJTESA-N
MW393.60 g/mol
LogP5.53
Rot. Bonds5

About (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-naphthalen-1-ylpropa-1,2-dienyl)azetidin-2-one

(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-naphthalen-1-ylpropa-1,2-dienyl)azetidin-2-one (PubChem CID 135080040) has the molecular formula C24H31NO2Si and a molecular weight of 393.60 g/mol. Its IUPAC name is (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-naphthalen-1-ylpropa-1,2-dienyl)azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-naphthalen-1-ylpropa-1,2-dienyl)azetidin-2-one
PubChem CID135080040
Molecular FormulaC24H31NO2Si
Molecular Weight393.60 g/mol
Exact Mass393.21
IUPAC Name(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-naphthalen-1-ylpropa-1,2-dienyl)azetidin-2-one
SMILESC=C=C(c1cccc2ccccc12)[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H31NO2Si/c1-8-18(20-15-11-13-17-12-9-10-14-19(17)20)22-21(23(26)25-22)16(2)27-28(6,7)24(3,4)5/h9-16,21-22H,1H2,2-7H3,(H,25,26)/t16-,21-,22-/m1/s1
InChIKeyJNIBOMCGNDWVOC-NPFVIJTESA-N
XLogP5.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.60
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-naphthalen-1-ylpropa-1,2-dienyl)azetidin-2-one?
The IUPAC name of (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-naphthalen-1-ylpropa-1,2-dienyl)azetidin-2-one (CID 135080040) is (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-naphthalen-1-ylpropa-1,2-dienyl)azetidin-2-one.
What is the SMILES notation for (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-naphthalen-1-ylpropa-1,2-dienyl)azetidin-2-one?
The canonical SMILES for (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-naphthalen-1-ylpropa-1,2-dienyl)azetidin-2-one is C=C=C(c1cccc2ccccc12)[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-naphthalen-1-ylpropa-1,2-dienyl)azetidin-2-one?
The InChIKey is JNIBOMCGNDWVOC-NPFVIJTESA-N. The full InChI is InChI=1S/C24H31NO2Si/c1-8-18(20-15-11-13-17-12-9-10-14-19(17)20)22-21(23(26)25-22)16(2)27-28(6,7)24(3,4)5/h9-16,21-22H,1H2,2-7H3,(H,25,26)/t16-,21-,22-/m1/s1.
What are the key properties of (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-naphthalen-1-ylpropa-1,2-dienyl)azetidin-2-one?
(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-naphthalen-1-ylpropa-1,2-dienyl)azetidin-2-one has a molecular weight of 393.60 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-naphthalen-1-ylpropa-1,2-dienyl)azetidin-2-one is sourced from PubChem (CID 135080040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).