[(3S,4R)-4-hydroxy-1,1-dimethylsilinan-3-yl] 4-nitrobenzoate

C14H19NO5Si — CID 10881426

IUPAC[(3S,4R)-4-hydroxy-1,1-dimethylsilinan-3-yl] 4-nitrobenzoate
SMILESC[Si]1(C)CC[C@@H](O)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H19NO5Si/c1-21(2)8-7-12(16)13(9-21)20-14(17)10-3-5-11(6-4-10)15(18)19/h3-6,12-13,16H,7-9H2,1-2H3/t12-,13-/m1/s1
InChIKeyYLYVMJJRDUEHJI-CHWSQXEVSA-N
MW309.39 g/mol
LogP2.59
Rot. Bonds3

About [(3S,4R)-4-hydroxy-1,1-dimethylsilinan-3-yl] 4-nitrobenzoate

[(3S,4R)-4-hydroxy-1,1-dimethylsilinan-3-yl] 4-nitrobenzoate (PubChem CID 10881426) has the molecular formula C14H19NO5Si and a molecular weight of 309.39 g/mol. Its IUPAC name is [(3S,4R)-4-hydroxy-1,1-dimethylsilinan-3-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(3S,4R)-4-hydroxy-1,1-dimethylsilinan-3-yl] 4-nitrobenzoate
PubChem CID10881426
Molecular FormulaC14H19NO5Si
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name[(3S,4R)-4-hydroxy-1,1-dimethylsilinan-3-yl] 4-nitrobenzoate
SMILESC[Si]1(C)CC[C@@H](O)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H19NO5Si/c1-21(2)8-7-12(16)13(9-21)20-14(17)10-3-5-11(6-4-10)15(18)19/h3-6,12-13,16H,7-9H2,1-2H3/t12-,13-/m1/s1
InChIKeyYLYVMJJRDUEHJI-CHWSQXEVSA-N
XLogP2.59
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-hydroxy-1,1-dimethylsilinan-3-yl] 4-nitrobenzoate?
The IUPAC name of [(3S,4R)-4-hydroxy-1,1-dimethylsilinan-3-yl] 4-nitrobenzoate (CID 10881426) is [(3S,4R)-4-hydroxy-1,1-dimethylsilinan-3-yl] 4-nitrobenzoate.
What is the SMILES notation for [(3S,4R)-4-hydroxy-1,1-dimethylsilinan-3-yl] 4-nitrobenzoate?
The canonical SMILES for [(3S,4R)-4-hydroxy-1,1-dimethylsilinan-3-yl] 4-nitrobenzoate is C[Si]1(C)CC[C@@H](O)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of [(3S,4R)-4-hydroxy-1,1-dimethylsilinan-3-yl] 4-nitrobenzoate?
The InChIKey is YLYVMJJRDUEHJI-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H19NO5Si/c1-21(2)8-7-12(16)13(9-21)20-14(17)10-3-5-11(6-4-10)15(18)19/h3-6,12-13,16H,7-9H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of [(3S,4R)-4-hydroxy-1,1-dimethylsilinan-3-yl] 4-nitrobenzoate?
[(3S,4R)-4-hydroxy-1,1-dimethylsilinan-3-yl] 4-nitrobenzoate has a molecular weight of 309.39 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-hydroxy-1,1-dimethylsilinan-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 10881426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).