[3-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-oxocyclohexyl] acetate

C19H33NO5Si — CID 139265818

IUPAC[3-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-oxocyclohexyl] acetate
SMILESCC(=O)OC1CCCC(C2NC(=O)[C@@H]2[C@@H](C)O[Si](C)(C)C(C)(C)C)C1=O
InChIInChI=1S/C19H33NO5Si/c1-11(25-26(6,7)19(3,4)5)15-16(20-18(15)23)13-9-8-10-14(17(13)22)24-12(2)21/h11,13-16H,8-10H2,1-7H3,(H,20,23)/t11-,13?,14?,15-,16?/m1/s1
InChIKeyGGRAZCHGRCAJBC-HUSXMHTQSA-N
MW383.56 g/mol
LogP2.81
Rot. Bonds5

About [3-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-oxocyclohexyl] acetate

[3-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-oxocyclohexyl] acetate (PubChem CID 139265818) has the molecular formula C19H33NO5Si and a molecular weight of 383.56 g/mol. Its IUPAC name is [3-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-oxocyclohexyl] acetate.

Molecular Properties

Compound Name[3-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-oxocyclohexyl] acetate
PubChem CID139265818
Molecular FormulaC19H33NO5Si
Molecular Weight383.56 g/mol
Exact Mass383.21
IUPAC Name[3-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-oxocyclohexyl] acetate
SMILESCC(=O)OC1CCCC(C2NC(=O)[C@@H]2[C@@H](C)O[Si](C)(C)C(C)(C)C)C1=O
InChIInChI=1S/C19H33NO5Si/c1-11(25-26(6,7)19(3,4)5)15-16(20-18(15)23)13-9-8-10-14(17(13)22)24-12(2)21/h11,13-16H,8-10H2,1-7H3,(H,20,23)/t11-,13?,14?,15-,16?/m1/s1
InChIKeyGGRAZCHGRCAJBC-HUSXMHTQSA-N
XLogP2.81
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [3-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-oxocyclohexyl] acetate?
The IUPAC name of [3-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-oxocyclohexyl] acetate (CID 139265818) is [3-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-oxocyclohexyl] acetate.
What is the SMILES notation for [3-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-oxocyclohexyl] acetate?
The canonical SMILES for [3-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-oxocyclohexyl] acetate is CC(=O)OC1CCCC(C2NC(=O)[C@@H]2[C@@H](C)O[Si](C)(C)C(C)(C)C)C1=O.
What is the InChIKey of [3-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-oxocyclohexyl] acetate?
The InChIKey is GGRAZCHGRCAJBC-HUSXMHTQSA-N. The full InChI is InChI=1S/C19H33NO5Si/c1-11(25-26(6,7)19(3,4)5)15-16(20-18(15)23)13-9-8-10-14(17(13)22)24-12(2)21/h11,13-16H,8-10H2,1-7H3,(H,20,23)/t11-,13?,14?,15-,16?/m1/s1.
What are the key properties of [3-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-oxocyclohexyl] acetate?
[3-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-oxocyclohexyl] acetate has a molecular weight of 383.56 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-oxocyclohexyl] acetate is sourced from PubChem (CID 139265818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).