(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1R)-1-phenylprop-2-ynyl]azetidin-2-one

C20H29NO2Si — CID 57010670

IUPAC(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1R)-1-phenylprop-2-ynyl]azetidin-2-one
SMILESC#C[C@H](c1ccccc1)[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H29NO2Si/c1-8-16(15-12-10-9-11-13-15)18-17(19(22)21-18)14(2)23-24(6,7)20(3,4)5/h1,9-14,16-18H,2-7H3,(H,21,22)/t14-,16-,17-,18-/m1/s1
InChIKeyJPAOQCKZDPEKTN-VDHUWJSZSA-N
MW343.54 g/mol
LogP3.93
Rot. Bonds5

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

(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1R)-1-phenylprop-2-ynyl]azetidin-2-one (PubChem CID 57010670) has the molecular formula C20H29NO2Si and a molecular weight of 343.54 g/mol. Its IUPAC name is (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1R)-1-phenylprop-2-ynyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1R)-1-phenylprop-2-ynyl]azetidin-2-one
PubChem CID57010670
Molecular FormulaC20H29NO2Si
Molecular Weight343.54 g/mol
Exact Mass343.20
IUPAC Name(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1R)-1-phenylprop-2-ynyl]azetidin-2-one
SMILESC#C[C@H](c1ccccc1)[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H29NO2Si/c1-8-16(15-12-10-9-11-13-15)18-17(19(22)21-18)14(2)23-24(6,7)20(3,4)5/h1,9-14,16-18H,2-7H3,(H,21,22)/t14-,16-,17-,18-/m1/s1
InChIKeyJPAOQCKZDPEKTN-VDHUWJSZSA-N
XLogP3.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.54
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1R)-1-phenylprop-2-ynyl]azetidin-2-one?
The IUPAC name of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1R)-1-phenylprop-2-ynyl]azetidin-2-one (CID 57010670) is (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1R)-1-phenylprop-2-ynyl]azetidin-2-one.
What is the SMILES notation for (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1R)-1-phenylprop-2-ynyl]azetidin-2-one?
The canonical SMILES for (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1R)-1-phenylprop-2-ynyl]azetidin-2-one is C#C[C@H](c1ccccc1)[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1R)-1-phenylprop-2-ynyl]azetidin-2-one?
The InChIKey is JPAOQCKZDPEKTN-VDHUWJSZSA-N. The full InChI is InChI=1S/C20H29NO2Si/c1-8-16(15-12-10-9-11-13-15)18-17(19(22)21-18)14(2)23-24(6,7)20(3,4)5/h1,9-14,16-18H,2-7H3,(H,21,22)/t14-,16-,17-,18-/m1/s1.
What are the key properties of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1R)-1-phenylprop-2-ynyl]azetidin-2-one?
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1R)-1-phenylprop-2-ynyl]azetidin-2-one has a molecular weight of 343.54 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1R)-1-phenylprop-2-ynyl]azetidin-2-one is sourced from PubChem (CID 57010670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).