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

C27H40N2O5Si — CID 70166092

IUPAC3-[(2R)-2-[(2R,3S)-3-[2-[dimethyl(2-methylpropyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]spiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one
SMILESCC(C)C[Si](C)(C)OCC[C@@H]1C(=O)N[C@@H]1[C@@H](C)C(=O)N1C(=O)c2ccccc2OC12CCCCC2
InChIInChI=1S/C27H40N2O5Si/c1-18(2)17-35(4,5)33-16-13-21-23(28-24(21)30)19(3)25(31)29-26(32)20-11-7-8-12-22(20)34-27(29)14-9-6-10-15-27/h7-8,11-12,18-19,21,23H,6,9-10,13-17H2,1-5H3,(H,28,30)/t19-,21+,23-/m1/s1
InChIKeyURTNBGYZALMUNC-UNWVZKJWSA-N
MW500.71 g/mol
LogP4.73
Rot. Bonds8

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

3-[(2R)-2-[(2R,3S)-3-[2-[dimethyl(2-methylpropyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]spiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one (PubChem CID 70166092) has the molecular formula C27H40N2O5Si and a molecular weight of 500.71 g/mol. Its IUPAC name is 3-[(2R)-2-[(2R,3S)-3-[2-[dimethyl(2-methylpropyl)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-[2-[dimethyl(2-methylpropyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]spiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one
PubChem CID70166092
Molecular FormulaC27H40N2O5Si
Molecular Weight500.71 g/mol
Exact Mass500.27
IUPAC Name3-[(2R)-2-[(2R,3S)-3-[2-[dimethyl(2-methylpropyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]spiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one
SMILESCC(C)C[Si](C)(C)OCC[C@@H]1C(=O)N[C@@H]1[C@@H](C)C(=O)N1C(=O)c2ccccc2OC12CCCCC2
InChIInChI=1S/C27H40N2O5Si/c1-18(2)17-35(4,5)33-16-13-21-23(28-24(21)30)19(3)25(31)29-26(32)20-11-7-8-12-22(20)34-27(29)14-9-6-10-15-27/h7-8,11-12,18-19,21,23H,6,9-10,13-17H2,1-5H3,(H,28,30)/t19-,21+,23-/m1/s1
InChIKeyURTNBGYZALMUNC-UNWVZKJWSA-N
XLogP4.73
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.71
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(2R,3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-2-methyl-2-(2-methylpropyl)-1,3-benzoxazin-4-one
CID 67643755
CID 67692430
CID 67692430
methyl 5-[2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-4-oxo-3-phenyl-1-oxa-5-azaspiro[5.5]undec-2-ene-2-carboxylate
CID 20760826
(2R,2'R,5'S)-5'-methyl-3-[(2R)-2-[(2S)-4-oxoazetidin-2-yl]propanoyl]-2'-propan-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one
CID 11025733
(4S)-3-[2-[(2R,3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 69172035
spiro[1,3-benzodioxine-2,1'-cyclooctane]-4-one
CID 172559881
ethyl 4-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxylate
CID 92592951
spiro[1,3-benzodioxine-2,1'-cyclopentane]-4-one
CID 155387781
1'-(3-methylbutanoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90585824
1'-(2-methylpropanoyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 53016592
(4S)-5-(cyclopentanecarbonyl)-12-methyl-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133078380
(1'S,2R,5'R,6'R)-4-oxo-N-propan-2-ylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
CID 92580086

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[(2R,3S)-3-[2-[dimethyl(2-methylpropyl)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-[2-[dimethyl(2-methylpropyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]spiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one (CID 70166092) is 3-[(2R)-2-[(2R,3S)-3-[2-[dimethyl(2-methylpropyl)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-[2-[dimethyl(2-methylpropyl)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-[2-[dimethyl(2-methylpropyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]spiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one is CC(C)C[Si](C)(C)OCC[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-[2-[dimethyl(2-methylpropyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]spiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one?
The InChIKey is URTNBGYZALMUNC-UNWVZKJWSA-N. The full InChI is InChI=1S/C27H40N2O5Si/c1-18(2)17-35(4,5)33-16-13-21-23(28-24(21)30)19(3)25(31)29-26(32)20-11-7-8-12-22(20)34-27(29)14-9-6-10-15-27/h7-8,11-12,18-19,21,23H,6,9-10,13-17H2,1-5H3,(H,28,30)/t19-,21+,23-/m1/s1.
What are the key properties of 3-[(2R)-2-[(2R,3S)-3-[2-[dimethyl(2-methylpropyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]spiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one?
3-[(2R)-2-[(2R,3S)-3-[2-[dimethyl(2-methylpropyl)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 4.73, 8 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-[2-[dimethyl(2-methylpropyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]spiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one is sourced from PubChem (CID 70166092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).