tert-butyl (3aR,6aR)-1,1-dimethyl-3-oxo-3a,5,6,6a-tetrahydrooxasilolo[4,3-b]pyrrole-4-carboxylate

C12H21NO4Si — CID 10978576

IUPACtert-butyl (3aR,6aR)-1,1-dimethyl-3-oxo-3a,5,6,6a-tetrahydrooxasilolo[4,3-b]pyrrole-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1C(=O)O[Si]2(C)C
InChIInChI=1S/C12H21NO4Si/c1-12(2,3)16-11(15)13-7-6-8-9(13)10(14)17-18(8,4)5/h8-9H,6-7H2,1-5H3/t8-,9+/m1/s1
InChIKeyZXLLDDFXARYCNC-BDAKNGLRSA-N
MW271.39 g/mol
LogP2.13
Rot. Bonds

About tert-butyl (3aR,6aR)-1,1-dimethyl-3-oxo-3a,5,6,6a-tetrahydrooxasilolo[4,3-b]pyrrole-4-carboxylate

tert-butyl (3aR,6aR)-1,1-dimethyl-3-oxo-3a,5,6,6a-tetrahydrooxasilolo[4,3-b]pyrrole-4-carboxylate (PubChem CID 10978576) has the molecular formula C12H21NO4Si and a molecular weight of 271.39 g/mol. Its IUPAC name is tert-butyl (3aR,6aR)-1,1-dimethyl-3-oxo-3a,5,6,6a-tetrahydrooxasilolo[4,3-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6aR)-1,1-dimethyl-3-oxo-3a,5,6,6a-tetrahydrooxasilolo[4,3-b]pyrrole-4-carboxylate
PubChem CID10978576
Molecular FormulaC12H21NO4Si
Molecular Weight271.39 g/mol
Exact Mass271.12
IUPAC Nametert-butyl (3aR,6aR)-1,1-dimethyl-3-oxo-3a,5,6,6a-tetrahydrooxasilolo[4,3-b]pyrrole-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1C(=O)O[Si]2(C)C
InChIInChI=1S/C12H21NO4Si/c1-12(2,3)16-11(15)13-7-6-8-9(13)10(14)17-18(8,4)5/h8-9H,6-7H2,1-5H3/t8-,9+/m1/s1
InChIKeyZXLLDDFXARYCNC-BDAKNGLRSA-N
XLogP2.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (3aR,6aR)-1,1-dimethyl-3-oxo-3a,5,6,6a-tetrahydrooxasilolo[4,3-b]pyrrole-4-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,5R)-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate
CID 131166758
tert-butyl (1R,5S)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 86655974
tert-butyl (3aS,6aS)-2-oxo-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4-carboxylate
CID 11492323
tert-butyl (2R)-2-aminoazetidine-1-carboxylate
CID 25417768
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl (2R)-2-methoxyazetidine-1-carboxylate
CID 174358225
ditert-butyl azetidine-1,2-dicarboxylate
CID 14821737
tert-butyl (2R)-2-[(2S)-oxiran-2-yl]azetidine-1-carboxylate
CID 58697632
tert-butyl 6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 160788675
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2,3-dicarboxylic acid
CID 67220720
ditert-butyl (3S)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 90943157
tert-butyl (2R,3R)-2-cyclopropyl-3-(methylamino)pyrrolidine-1-carboxylate
CID 172577300

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6aR)-1,1-dimethyl-3-oxo-3a,5,6,6a-tetrahydrooxasilolo[4,3-b]pyrrole-4-carboxylate?
The IUPAC name of tert-butyl (3aR,6aR)-1,1-dimethyl-3-oxo-3a,5,6,6a-tetrahydrooxasilolo[4,3-b]pyrrole-4-carboxylate (CID 10978576) is tert-butyl (3aR,6aR)-1,1-dimethyl-3-oxo-3a,5,6,6a-tetrahydrooxasilolo[4,3-b]pyrrole-4-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6aR)-1,1-dimethyl-3-oxo-3a,5,6,6a-tetrahydrooxasilolo[4,3-b]pyrrole-4-carboxylate?
The canonical SMILES for tert-butyl (3aR,6aR)-1,1-dimethyl-3-oxo-3a,5,6,6a-tetrahydrooxasilolo[4,3-b]pyrrole-4-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1C(=O)O[Si]2(C)C.
What is the InChIKey of tert-butyl (3aR,6aR)-1,1-dimethyl-3-oxo-3a,5,6,6a-tetrahydrooxasilolo[4,3-b]pyrrole-4-carboxylate?
The InChIKey is ZXLLDDFXARYCNC-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H21NO4Si/c1-12(2,3)16-11(15)13-7-6-8-9(13)10(14)17-18(8,4)5/h8-9H,6-7H2,1-5H3/t8-,9+/m1/s1.
What are the key properties of tert-butyl (3aR,6aR)-1,1-dimethyl-3-oxo-3a,5,6,6a-tetrahydrooxasilolo[4,3-b]pyrrole-4-carboxylate?
tert-butyl (3aR,6aR)-1,1-dimethyl-3-oxo-3a,5,6,6a-tetrahydrooxasilolo[4,3-b]pyrrole-4-carboxylate has a molecular weight of 271.39 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6aR)-1,1-dimethyl-3-oxo-3a,5,6,6a-tetrahydrooxasilolo[4,3-b]pyrrole-4-carboxylate is sourced from PubChem (CID 10978576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).