(2R,3S,6R,7S)-4-benzyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-2-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-5,8-dione

C23H36N2O4Si — CID 101423722

IUPAC(2R,3S,6R,7S)-4-benzyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-2-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-5,8-dione
SMILESCC(C)[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)N(Cc2ccccc2)C(=O)[C@H]2[C@H](O)C(=O)N12
InChIInChI=1S/C23H36N2O4Si/c1-15(2)18-17(14-29-30(6,7)23(3,4)5)24(13-16-11-9-8-10-12-16)21(27)19-20(26)22(28)25(18)19/h8-12,15,17-20,26H,13-14H2,1-7H3/t17-,18-,19-,20+/m1/s1
InChIKeyHVPNBKLZUIMNKE-WTGUMLROSA-N
MW432.64 g/mol
LogP3.02
Rot. Bonds6

About (2R,3S,6R,7S)-4-benzyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-2-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-5,8-dione

(2R,3S,6R,7S)-4-benzyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-2-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-5,8-dione (PubChem CID 101423722) has the molecular formula C23H36N2O4Si and a molecular weight of 432.64 g/mol. Its IUPAC name is (2R,3S,6R,7S)-4-benzyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-2-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-5,8-dione.

Molecular Properties

Compound Name(2R,3S,6R,7S)-4-benzyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-2-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-5,8-dione
PubChem CID101423722
Molecular FormulaC23H36N2O4Si
Molecular Weight432.64 g/mol
Exact Mass432.24
IUPAC Name(2R,3S,6R,7S)-4-benzyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-2-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-5,8-dione
SMILESCC(C)[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)N(Cc2ccccc2)C(=O)[C@H]2[C@H](O)C(=O)N12
InChIInChI=1S/C23H36N2O4Si/c1-15(2)18-17(14-29-30(6,7)23(3,4)5)24(13-16-11-9-8-10-12-16)21(27)19-20(26)22(28)25(18)19/h8-12,15,17-20,26H,13-14H2,1-7H3/t17-,18-,19-,20+/m1/s1
InChIKeyHVPNBKLZUIMNKE-WTGUMLROSA-N
XLogP3.02
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.64
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3S,6R,7S)-4-benzyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-2-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-5,8-dione with MolForge

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Related Compounds

(3S,4R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethylazetidin-2-one
CID 15895933
(3R,5R,6S)-1-benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-propan-2-yl-3-prop-2-enylpiperazin-2-one
CID 11538939
(3R,4R)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxyazetidin-2-one
CID 155677974
(4S,5S)-3-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenyl-1,3-oxazolidin-2-one
CID 15408396
(3R,4R)-1-benzyl-4-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-hydroxyazetidin-2-one
CID 10992980
1,4-dibenzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]piperazin-2-one
CID 123771378
tert-butyl-dimethyl-[[(2S,3R)-1-methyl-3-phenylaziridin-2-yl]methoxy]silane
CID 11471425
(4S)-3-[(2R,3S)-1-benzyl-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 14281572
[(2R,3S)-1-benzyl-3-ethylaziridin-2-yl]methoxy-tert-butyl-dimethylsilane
CID 12030475
(4S)-3-[(2R,3R)-1-benzyl-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 10552752
[(2R,3R)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methoxy-tert-butyl-dimethylsilane
CID 23243951
(3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 154429024

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6R,7S)-4-benzyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-2-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-5,8-dione?
The IUPAC name of (2R,3S,6R,7S)-4-benzyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-2-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-5,8-dione (CID 101423722) is (2R,3S,6R,7S)-4-benzyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-2-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-5,8-dione.
What is the SMILES notation for (2R,3S,6R,7S)-4-benzyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-2-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-5,8-dione?
The canonical SMILES for (2R,3S,6R,7S)-4-benzyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-2-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-5,8-dione is CC(C)[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)N(Cc2ccccc2)C(=O)[C@H]2[C@H](O)C(=O)N12.
What is the InChIKey of (2R,3S,6R,7S)-4-benzyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-2-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-5,8-dione?
The InChIKey is HVPNBKLZUIMNKE-WTGUMLROSA-N. The full InChI is InChI=1S/C23H36N2O4Si/c1-15(2)18-17(14-29-30(6,7)23(3,4)5)24(13-16-11-9-8-10-12-16)21(27)19-20(26)22(28)25(18)19/h8-12,15,17-20,26H,13-14H2,1-7H3/t17-,18-,19-,20+/m1/s1.
What are the key properties of (2R,3S,6R,7S)-4-benzyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-2-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-5,8-dione?
(2R,3S,6R,7S)-4-benzyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-2-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-5,8-dione has a molecular weight of 432.64 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6R,7S)-4-benzyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-2-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-5,8-dione is sourced from PubChem (CID 101423722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).