tert-butyl (3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-fluoro-2,3-dihydro-1,4-benzoxazine-4-carboxylate

C21H34FNO4Si — CID 174029248

IUPACtert-butyl (3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-fluoro-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccc(F)cc2OC[C@@H]1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34FNO4Si/c1-20(2,3)27-19(24)23-16(11-12-26-28(7,8)21(4,5)6)14-25-18-13-15(22)9-10-17(18)23/h9-10,13,16H,11-12,14H2,1-8H3/t16-/m0/s1
InChIKeyUUMNOXVMDYQKKW-INIZCTEOSA-N
MW411.59 g/mol
LogP5.74
Rot. Bonds4

About tert-butyl (3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-fluoro-2,3-dihydro-1,4-benzoxazine-4-carboxylate

tert-butyl (3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-fluoro-2,3-dihydro-1,4-benzoxazine-4-carboxylate (PubChem CID 174029248) has the molecular formula C21H34FNO4Si and a molecular weight of 411.59 g/mol. Its IUPAC name is tert-butyl (3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-fluoro-2,3-dihydro-1,4-benzoxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-fluoro-2,3-dihydro-1,4-benzoxazine-4-carboxylate
PubChem CID174029248
Molecular FormulaC21H34FNO4Si
Molecular Weight411.59 g/mol
Exact Mass411.22
IUPAC Nametert-butyl (3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-fluoro-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccc(F)cc2OC[C@@H]1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34FNO4Si/c1-20(2,3)27-19(24)23-16(11-12-26-28(7,8)21(4,5)6)14-25-18-13-15(22)9-10-17(18)23/h9-10,13,16H,11-12,14H2,1-8H3/t16-/m0/s1
InChIKeyUUMNOXVMDYQKKW-INIZCTEOSA-N
XLogP5.74
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 tert-butyl (3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-fluoro-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-fluoro-2,3-dihydro-1,4-benzoxazine-4-carboxylate (CID 174029248) is tert-butyl (3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-fluoro-2,3-dihydro-1,4-benzoxazine-4-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-fluoro-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-fluoro-2,3-dihydro-1,4-benzoxazine-4-carboxylate is CC(C)(C)OC(=O)N1c2ccc(F)cc2OC[C@@H]1CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-fluoro-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The InChIKey is UUMNOXVMDYQKKW-INIZCTEOSA-N. The full InChI is InChI=1S/C21H34FNO4Si/c1-20(2,3)27-19(24)23-16(11-12-26-28(7,8)21(4,5)6)14-25-18-13-15(22)9-10-17(18)23/h9-10,13,16H,11-12,14H2,1-8H3/t16-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-fluoro-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
tert-butyl (3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-fluoro-2,3-dihydro-1,4-benzoxazine-4-carboxylate has a molecular weight of 411.59 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-fluoro-2,3-dihydro-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 174029248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).