[4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]carbamic acid

C20H30N2O5Si — CID 90979828

IUPAC[4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]carbamic acid
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1CC(=O)c1ccc(NC(=O)O)cc1
InChIInChI=1S/C20H30N2O5Si/c1-12(27-28(5,6)20(2,3)4)17-15(22-18(17)24)11-16(23)13-7-9-14(10-8-13)21-19(25)26/h7-10,12,15,17,21H,11H2,1-6H3,(H,22,24)(H,25,26)/t12-,15-,17-/m1/s1
InChIKeyBJFPWUVGVWVYNP-SRCQZFHVSA-N
MW406.56 g/mol
LogP3.87
Rot. Bonds7

About [4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]carbamic acid

[4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]carbamic acid (PubChem CID 90979828) has the molecular formula C20H30N2O5Si and a molecular weight of 406.56 g/mol. Its IUPAC name is [4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]carbamic acid
PubChem CID90979828
Molecular FormulaC20H30N2O5Si
Molecular Weight406.56 g/mol
Exact Mass406.19
IUPAC Name[4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]carbamic acid
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1CC(=O)c1ccc(NC(=O)O)cc1
InChIInChI=1S/C20H30N2O5Si/c1-12(27-28(5,6)20(2,3)4)17-15(22-18(17)24)11-16(23)13-7-9-14(10-8-13)21-19(25)26/h7-10,12,15,17,21H,11H2,1-6H3,(H,22,24)(H,25,26)/t12-,15-,17-/m1/s1
InChIKeyBJFPWUVGVWVYNP-SRCQZFHVSA-N
XLogP3.87
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 53.87
H-Bond Donors ≤ 53
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 [4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]carbamic acid?
The IUPAC name of [4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]carbamic acid (CID 90979828) is [4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]carbamic acid.
What is the SMILES notation for [4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]carbamic acid?
The canonical SMILES for [4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]carbamic acid is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1CC(=O)c1ccc(NC(=O)O)cc1.
What is the InChIKey of [4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]carbamic acid?
The InChIKey is BJFPWUVGVWVYNP-SRCQZFHVSA-N. The full InChI is InChI=1S/C20H30N2O5Si/c1-12(27-28(5,6)20(2,3)4)17-15(22-18(17)24)11-16(23)13-7-9-14(10-8-13)21-19(25)26/h7-10,12,15,17,21H,11H2,1-6H3,(H,22,24)(H,25,26)/t12-,15-,17-/m1/s1.
What are the key properties of [4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]carbamic acid?
[4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]carbamic acid has a molecular weight of 406.56 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]carbamic acid is sourced from PubChem (CID 90979828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).