(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(3R)-4-oxo-2,3-dihydrochromen-3-yl]azetidin-2-one

C20H29NO4Si — CID 57099887

IUPAC(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(3R)-4-oxo-2,3-dihydrochromen-3-yl]azetidin-2-one
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1[C@@H]1COc2ccccc2C1=O
InChIInChI=1S/C20H29NO4Si/c1-12(25-26(5,6)20(2,3)4)16-17(21-19(16)23)14-11-24-15-10-8-7-9-13(15)18(14)22/h7-10,12,14,16-17H,11H2,1-6H3,(H,21,23)/t12-,14+,16-,17-/m1/s1
InChIKeyMLUCTGFHQWTLLP-JWZBEHFJSA-N
MW375.54 g/mol
LogP3.40
Rot. Bonds4

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

(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(3R)-4-oxo-2,3-dihydrochromen-3-yl]azetidin-2-one (PubChem CID 57099887) has the molecular formula C20H29NO4Si and a molecular weight of 375.54 g/mol. Its IUPAC name is (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(3R)-4-oxo-2,3-dihydrochromen-3-yl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(3R)-4-oxo-2,3-dihydrochromen-3-yl]azetidin-2-one
PubChem CID57099887
Molecular FormulaC20H29NO4Si
Molecular Weight375.54 g/mol
Exact Mass375.19
IUPAC Name(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(3R)-4-oxo-2,3-dihydrochromen-3-yl]azetidin-2-one
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1[C@@H]1COc2ccccc2C1=O
InChIInChI=1S/C20H29NO4Si/c1-12(25-26(5,6)20(2,3)4)16-17(21-19(16)23)14-11-24-15-10-8-7-9-13(15)18(14)22/h7-10,12,14,16-17H,11H2,1-6H3,(H,21,23)/t12-,14+,16-,17-/m1/s1
InChIKeyMLUCTGFHQWTLLP-JWZBEHFJSA-N
XLogP3.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(3R)-4-oxo-2,3-dihydrochromen-3-yl]azetidin-2-one?
The IUPAC name of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(3R)-4-oxo-2,3-dihydrochromen-3-yl]azetidin-2-one (CID 57099887) is (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(3R)-4-oxo-2,3-dihydrochromen-3-yl]azetidin-2-one.
What is the SMILES notation for (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(3R)-4-oxo-2,3-dihydrochromen-3-yl]azetidin-2-one?
The canonical SMILES for (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(3R)-4-oxo-2,3-dihydrochromen-3-yl]azetidin-2-one is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1[C@@H]1COc2ccccc2C1=O.
What is the InChIKey of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(3R)-4-oxo-2,3-dihydrochromen-3-yl]azetidin-2-one?
The InChIKey is MLUCTGFHQWTLLP-JWZBEHFJSA-N. The full InChI is InChI=1S/C20H29NO4Si/c1-12(25-26(5,6)20(2,3)4)16-17(21-19(16)23)14-11-24-15-10-8-7-9-13(15)18(14)22/h7-10,12,14,16-17H,11H2,1-6H3,(H,21,23)/t12-,14+,16-,17-/m1/s1.
What are the key properties of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(3R)-4-oxo-2,3-dihydrochromen-3-yl]azetidin-2-one?
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(3R)-4-oxo-2,3-dihydrochromen-3-yl]azetidin-2-one has a molecular weight of 375.54 g/mol, XLogP of 3.40, 4 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-[(3R)-4-oxo-2,3-dihydrochromen-3-yl]azetidin-2-one is sourced from PubChem (CID 57099887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).