(4S)-1-[tert-butyl(dimethyl)silyl]oxy-5-nitro-4-phenylpentan-2-one

C17H27NO4Si — CID 135000820

IUPAC(4S)-1-[tert-butyl(dimethyl)silyl]oxy-5-nitro-4-phenylpentan-2-one
SMILESCC(C)(C)[Si](C)(C)OCC(=O)C[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H27NO4Si/c1-17(2,3)23(4,5)22-13-16(19)11-15(12-18(20)21)14-9-7-6-8-10-14/h6-10,15H,11-13H2,1-5H3/t15-/m1/s1
InChIKeyHQNBAHQKHWZKPE-OAHLLOKOSA-N
MW337.49 g/mol
LogP4.03
Rot. Bonds8

About (4S)-1-[tert-butyl(dimethyl)silyl]oxy-5-nitro-4-phenylpentan-2-one

(4S)-1-[tert-butyl(dimethyl)silyl]oxy-5-nitro-4-phenylpentan-2-one (PubChem CID 135000820) has the molecular formula C17H27NO4Si and a molecular weight of 337.49 g/mol. Its IUPAC name is (4S)-1-[tert-butyl(dimethyl)silyl]oxy-5-nitro-4-phenylpentan-2-one.

Molecular Properties

Compound Name(4S)-1-[tert-butyl(dimethyl)silyl]oxy-5-nitro-4-phenylpentan-2-one
PubChem CID135000820
Molecular FormulaC17H27NO4Si
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name(4S)-1-[tert-butyl(dimethyl)silyl]oxy-5-nitro-4-phenylpentan-2-one
SMILESCC(C)(C)[Si](C)(C)OCC(=O)C[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H27NO4Si/c1-17(2,3)23(4,5)22-13-16(19)11-15(12-18(20)21)14-9-7-6-8-10-14/h6-10,15H,11-13H2,1-5H3/t15-/m1/s1
InChIKeyHQNBAHQKHWZKPE-OAHLLOKOSA-N
XLogP4.03
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[tert-butyl(dimethyl)silyl]oxy-5-nitro-4-phenylpentan-2-one?
The IUPAC name of (4S)-1-[tert-butyl(dimethyl)silyl]oxy-5-nitro-4-phenylpentan-2-one (CID 135000820) is (4S)-1-[tert-butyl(dimethyl)silyl]oxy-5-nitro-4-phenylpentan-2-one.
What is the SMILES notation for (4S)-1-[tert-butyl(dimethyl)silyl]oxy-5-nitro-4-phenylpentan-2-one?
The canonical SMILES for (4S)-1-[tert-butyl(dimethyl)silyl]oxy-5-nitro-4-phenylpentan-2-one is CC(C)(C)[Si](C)(C)OCC(=O)C[C@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (4S)-1-[tert-butyl(dimethyl)silyl]oxy-5-nitro-4-phenylpentan-2-one?
The InChIKey is HQNBAHQKHWZKPE-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H27NO4Si/c1-17(2,3)23(4,5)22-13-16(19)11-15(12-18(20)21)14-9-7-6-8-10-14/h6-10,15H,11-13H2,1-5H3/t15-/m1/s1.
What are the key properties of (4S)-1-[tert-butyl(dimethyl)silyl]oxy-5-nitro-4-phenylpentan-2-one?
(4S)-1-[tert-butyl(dimethyl)silyl]oxy-5-nitro-4-phenylpentan-2-one has a molecular weight of 337.49 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[tert-butyl(dimethyl)silyl]oxy-5-nitro-4-phenylpentan-2-one is sourced from PubChem (CID 135000820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).