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

C17H25NO3Si — CID 10591739

IUPAC(3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1OC(=O)N2c3ccccc3C[C@@H]12
InChIInChI=1S/C17H25NO3Si/c1-17(2,3)22(4,5)20-11-15-14-10-12-8-6-7-9-13(12)18(14)16(19)21-15/h6-9,14-15H,10-11H2,1-5H3/t14-,15-/m0/s1
InChIKeyXVBZFPKEIKFIBD-GJZGRUSLSA-N
MW319.48 g/mol
LogP3.96
Rot. Bonds3

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

(3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (PubChem CID 10591739) has the molecular formula C17H25NO3Si and a molecular weight of 319.48 g/mol. Its IUPAC name is (3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.

Molecular Properties

Compound Name(3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
PubChem CID10591739
Molecular FormulaC17H25NO3Si
Molecular Weight319.48 g/mol
Exact Mass319.16
IUPAC Name(3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1OC(=O)N2c3ccccc3C[C@@H]12
InChIInChI=1S/C17H25NO3Si/c1-17(2,3)22(4,5)20-11-15-14-10-12-8-6-7-9-13(12)18(14)16(19)21-15/h6-9,14-15H,10-11H2,1-5H3/t14-,15-/m0/s1
InChIKeyXVBZFPKEIKFIBD-GJZGRUSLSA-N
XLogP3.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.48
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(((1S,9aS)-3-oxo-1,3,9,9a-tetrahydrooxazolo[3,4-a]indol-1-yl)methyl)acetamide
CID 10776804
3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 69089702
N-[[(3S,3aR)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 44274145
(3R,3aS)-6-(3,4-dihydro-2H-pyridin-1-yl)-7-fluoro-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 67987022
tert-butyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-2,3-dihydroindole-1-carboxylate
CID 175968760
tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-2,3-dihydroindole-1-carboxylate
CID 175968777
Tert-butyl 4-fluoro-2-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydroindole-1-carboxylate
CID 176079333
Methyl 3-[tert-butyl(dimethyl)silyl]oxy-1-oxo-2,3,3a,4-tetrahydropyrrolo[1,2-a]indole-2-carboxylate
CID 85170546
methyl (2R,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methyl-2,3-dihydroindole-1-carboxylate
CID 135063146
(1S,9aR)-1-allyl-1-methyl-9,9a-dihydro-1H,3H-oxazolo[3,4-a]indol-3-one
CID 178185632
tert-butyl (3aS,4S,6R,6aR)-4-[3-[bis(prop-2-enyl)amino]phenyl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 102068667
tert-butyl (3aS,4S,6R,6aR)-4-[4-[bis(prop-2-enyl)amino]phenyl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 102068668

Frequently Asked Questions

What is the IUPAC name of (3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The IUPAC name of (3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (CID 10591739) is (3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.
What is the SMILES notation for (3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The canonical SMILES for (3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is CC(C)(C)[Si](C)(C)OC[C@@H]1OC(=O)N2c3ccccc3C[C@@H]12.
What is the InChIKey of (3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The InChIKey is XVBZFPKEIKFIBD-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H25NO3Si/c1-17(2,3)22(4,5)20-11-15-14-10-12-8-6-7-9-13(12)18(14)16(19)21-15/h6-9,14-15H,10-11H2,1-5H3/t14-,15-/m0/s1.
What are the key properties of (3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
(3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one has a molecular weight of 319.48 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is sourced from PubChem (CID 10591739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).