2,2-dibutyl-3-[(2R)-2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-1,3-benzoxazin-4-one

C30H48N2O5Si — CID 10325118

IUPAC2,2-dibutyl-3-[(2R)-2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-1,3-benzoxazin-4-one
SMILESCCCCC1(CCCC)Oc2ccccc2C(=O)N1C(=O)[C@H](C)[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H48N2O5Si/c1-10-12-18-30(19-13-11-2)32(28(35)22-16-14-15-17-23(22)36-30)27(34)20(3)25-24(26(33)31-25)21(4)37-38(8,9)29(5,6)7/h14-17,20-21,24-25H,10-13,18-19H2,1-9H3,(H,31,33)/t20-,21-,24-,25-/m1/s1
InChIKeyGVPJFYPYBXIONT-OVSMBABESA-N
MW544.81 g/mol
LogP6.29
Rot. Bonds11

About 2,2-dibutyl-3-[(2R)-2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-1,3-benzoxazin-4-one

2,2-dibutyl-3-[(2R)-2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-1,3-benzoxazin-4-one (PubChem CID 10325118) has the molecular formula C30H48N2O5Si and a molecular weight of 544.81 g/mol. Its IUPAC name is 2,2-dibutyl-3-[(2R)-2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name2,2-dibutyl-3-[(2R)-2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-1,3-benzoxazin-4-one
PubChem CID10325118
Molecular FormulaC30H48N2O5Si
Molecular Weight544.81 g/mol
Exact Mass544.33
IUPAC Name2,2-dibutyl-3-[(2R)-2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-1,3-benzoxazin-4-one
SMILESCCCCC1(CCCC)Oc2ccccc2C(=O)N1C(=O)[C@H](C)[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H48N2O5Si/c1-10-12-18-30(19-13-11-2)32(28(35)22-16-14-15-17-23(22)36-30)27(34)20(3)25-24(26(33)31-25)21(4)37-38(8,9)29(5,6)7/h14-17,20-21,24-25H,10-13,18-19H2,1-9H3,(H,31,33)/t20-,21-,24-,25-/m1/s1
InChIKeyGVPJFYPYBXIONT-OVSMBABESA-N
XLogP6.29
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.81
LogP ≤ 56.29
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 2,2-dibutyl-3-[(2R)-2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-1,3-benzoxazin-4-one?
The IUPAC name of 2,2-dibutyl-3-[(2R)-2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-1,3-benzoxazin-4-one (CID 10325118) is 2,2-dibutyl-3-[(2R)-2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-1,3-benzoxazin-4-one.
What is the SMILES notation for 2,2-dibutyl-3-[(2R)-2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-1,3-benzoxazin-4-one?
The canonical SMILES for 2,2-dibutyl-3-[(2R)-2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-1,3-benzoxazin-4-one is CCCCC1(CCCC)Oc2ccccc2C(=O)N1C(=O)[C@H](C)[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2,2-dibutyl-3-[(2R)-2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-1,3-benzoxazin-4-one?
The InChIKey is GVPJFYPYBXIONT-OVSMBABESA-N. The full InChI is InChI=1S/C30H48N2O5Si/c1-10-12-18-30(19-13-11-2)32(28(35)22-16-14-15-17-23(22)36-30)27(34)20(3)25-24(26(33)31-25)21(4)37-38(8,9)29(5,6)7/h14-17,20-21,24-25H,10-13,18-19H2,1-9H3,(H,31,33)/t20-,21-,24-,25-/m1/s1.
What are the key properties of 2,2-dibutyl-3-[(2R)-2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-1,3-benzoxazin-4-one?
2,2-dibutyl-3-[(2R)-2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-1,3-benzoxazin-4-one has a molecular weight of 544.81 g/mol, XLogP of 6.29, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibutyl-3-[(2R)-2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-1,3-benzoxazin-4-one is sourced from PubChem (CID 10325118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).