(3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-isocyano-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one

C18H24N2O4Si — CID 123149272

IUPAC(3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-isocyano-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
SMILES[C-]#[N+]c1ccc2c(c1)OC[C@H]1[C@H](CO[Si](C)(C)C(C)(C)C)OC(=O)N21
InChIInChI=1S/C18H24N2O4Si/c1-18(2,3)25(5,6)23-11-16-14-10-22-15-9-12(19-4)7-8-13(15)20(14)17(21)24-16/h7-9,14,16H,10-11H2,1-3,5-6H3/t14-,16-/m0/s1
InChIKeyPDZXTCPRIDCMJG-HOCLYGCPSA-N
MW360.49 g/mol
LogP4.35
Rot. Bonds3

About (3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-isocyano-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one

(3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-isocyano-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one (PubChem CID 123149272) has the molecular formula C18H24N2O4Si and a molecular weight of 360.49 g/mol. Its IUPAC name is (3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-isocyano-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one.

Molecular Properties

Compound Name(3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-isocyano-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
PubChem CID123149272
Molecular FormulaC18H24N2O4Si
Molecular Weight360.49 g/mol
Exact Mass360.15
IUPAC Name(3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-isocyano-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
SMILES[C-]#[N+]c1ccc2c(c1)OC[C@H]1[C@H](CO[Si](C)(C)C(C)(C)C)OC(=O)N21
InChIInChI=1S/C18H24N2O4Si/c1-18(2,3)25(5,6)23-11-16-14-10-22-15-9-12(19-4)7-8-13(15)20(14)17(21)24-16/h7-9,14,16H,10-11H2,1-3,5-6H3/t14-,16-/m0/s1
InChIKeyPDZXTCPRIDCMJG-HOCLYGCPSA-N
XLogP4.35
TPSA52.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-isocyano-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The IUPAC name of (3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-isocyano-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one (CID 123149272) is (3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-isocyano-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one.
What is the SMILES notation for (3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-isocyano-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The canonical SMILES for (3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-isocyano-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one is [C-]#[N+]c1ccc2c(c1)OC[C@H]1[C@H](CO[Si](C)(C)C(C)(C)C)OC(=O)N21.
What is the InChIKey of (3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-isocyano-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The InChIKey is PDZXTCPRIDCMJG-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H24N2O4Si/c1-18(2,3)25(5,6)23-11-16-14-10-22-15-9-12(19-4)7-8-13(15)20(14)17(21)24-16/h7-9,14,16H,10-11H2,1-3,5-6H3/t14-,16-/m0/s1.
What are the key properties of (3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-isocyano-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
(3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-isocyano-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one has a molecular weight of 360.49 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-isocyano-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one is sourced from PubChem (CID 123149272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).