4-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-6-methyl-1,4-benzoxazin-3-one

C19H31NO3Si — CID 68909987

IUPAC4-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-6-methyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(C[C@H](C)CO[Si](C)(C)C(C)(C)C)C(=O)CO2
InChIInChI=1S/C19H31NO3Si/c1-14-8-9-17-16(10-14)20(18(21)13-22-17)11-15(2)12-23-24(6,7)19(3,4)5/h8-10,15H,11-13H2,1-7H3/t15-/m0/s1
InChIKeyGPDZQRFPECPPGT-HNNXBMFYSA-N
MW349.55 g/mol
LogP4.38
Rot. Bonds5

About 4-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-6-methyl-1,4-benzoxazin-3-one

4-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-6-methyl-1,4-benzoxazin-3-one (PubChem CID 68909987) has the molecular formula C19H31NO3Si and a molecular weight of 349.55 g/mol. Its IUPAC name is 4-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-6-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-6-methyl-1,4-benzoxazin-3-one
PubChem CID68909987
Molecular FormulaC19H31NO3Si
Molecular Weight349.55 g/mol
Exact Mass349.21
IUPAC Name4-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-6-methyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(C[C@H](C)CO[Si](C)(C)C(C)(C)C)C(=O)CO2
InChIInChI=1S/C19H31NO3Si/c1-14-8-9-17-16(10-14)20(18(21)13-22-17)11-15(2)12-23-24(6,7)19(3,4)5/h8-10,15H,11-13H2,1-7H3/t15-/m0/s1
InChIKeyGPDZQRFPECPPGT-HNNXBMFYSA-N
XLogP4.38
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.55
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-6-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-6-methyl-1,4-benzoxazin-3-one (CID 68909987) is 4-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-6-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-6-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-6-methyl-1,4-benzoxazin-3-one is Cc1ccc2c(c1)N(C[C@H](C)CO[Si](C)(C)C(C)(C)C)C(=O)CO2.
What is the InChIKey of 4-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-6-methyl-1,4-benzoxazin-3-one?
The InChIKey is GPDZQRFPECPPGT-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H31NO3Si/c1-14-8-9-17-16(10-14)20(18(21)13-22-17)11-15(2)12-23-24(6,7)19(3,4)5/h8-10,15H,11-13H2,1-7H3/t15-/m0/s1.
What are the key properties of 4-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-6-methyl-1,4-benzoxazin-3-one?
4-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-6-methyl-1,4-benzoxazin-3-one has a molecular weight of 349.55 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-6-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 68909987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).