3-[(2R)-2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]spiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one

C27H40N2O5Si — CID 10345898

IUPAC3-[(2R)-2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]spiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1[C@@H](C)C(=O)N1C(=O)c2ccccc2OC12CCCCC2
InChIInChI=1S/C27H40N2O5Si/c1-17(22-21(23(30)28-22)18(2)34-35(6,7)26(3,4)5)24(31)29-25(32)19-13-9-10-14-20(19)33-27(29)15-11-8-12-16-27/h9-10,13-14,17-18,21-22H,8,11-12,15-16H2,1-7H3,(H,28,30)/t17-,18-,21-,22-/m1/s1
InChIKeyDDBTVFGGHKNBRE-MCEIDBOGSA-N
MW500.71 g/mol
LogP4.87
Rot. Bonds5

About 3-[(2R)-2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]spiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one

3-[(2R)-2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]spiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one (PubChem CID 10345898) has the molecular formula C27H40N2O5Si and a molecular weight of 500.71 g/mol. Its IUPAC name is 3-[(2R)-2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]spiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name3-[(2R)-2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]spiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one
PubChem CID10345898
Molecular FormulaC27H40N2O5Si
Molecular Weight500.71 g/mol
Exact Mass500.27
IUPAC Name3-[(2R)-2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]spiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1[C@@H](C)C(=O)N1C(=O)c2ccccc2OC12CCCCC2
InChIInChI=1S/C27H40N2O5Si/c1-17(22-21(23(30)28-22)18(2)34-35(6,7)26(3,4)5)24(31)29-25(32)19-13-9-10-14-20(19)33-27(29)15-11-8-12-16-27/h9-10,13-14,17-18,21-22H,8,11-12,15-16H2,1-7H3,(H,28,30)/t17-,18-,21-,22-/m1/s1
InChIKeyDDBTVFGGHKNBRE-MCEIDBOGSA-N
XLogP4.87
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.71
LogP ≤ 54.87
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-[(2R)-2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]spiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one?
The IUPAC name of 3-[(2R)-2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]spiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one (CID 10345898) is 3-[(2R)-2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]spiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one.
What is the SMILES notation for 3-[(2R)-2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]spiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one?
The canonical SMILES for 3-[(2R)-2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]spiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1[C@@H](C)C(=O)N1C(=O)c2ccccc2OC12CCCCC2.
What is the InChIKey of 3-[(2R)-2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]spiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one?
The InChIKey is DDBTVFGGHKNBRE-MCEIDBOGSA-N. The full InChI is InChI=1S/C27H40N2O5Si/c1-17(22-21(23(30)28-22)18(2)34-35(6,7)26(3,4)5)24(31)29-25(32)19-13-9-10-14-20(19)33-27(29)15-11-8-12-16-27/h9-10,13-14,17-18,21-22H,8,11-12,15-16H2,1-7H3,(H,28,30)/t17-,18-,21-,22-/m1/s1.
What are the key properties of 3-[(2R)-2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]spiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one?
3-[(2R)-2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]spiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one has a molecular weight of 500.71 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]spiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one is sourced from PubChem (CID 10345898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).