(6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluoroanilino)-2,2-dimethylheptan-3-one

C21H36FNO2Si — CID 101111949

IUPAC(6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluoroanilino)-2,2-dimethylheptan-3-one
SMILESCC(C)(C)C(=O)CC[C@@H](CO[Si](C)(C)C(C)(C)C)Nc1ccc(F)cc1
InChIInChI=1S/C21H36FNO2Si/c1-20(2,3)19(24)14-13-18(15-25-26(7,8)21(4,5)6)23-17-11-9-16(22)10-12-17/h9-12,18,23H,13-15H2,1-8H3/t18-/m0/s1
InChIKeyHQQLJFNHEIVRPU-SFHVURJKSA-N
MW381.61 g/mol
LogP6.02
Rot. Bonds8

About (6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluoroanilino)-2,2-dimethylheptan-3-one

(6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluoroanilino)-2,2-dimethylheptan-3-one (PubChem CID 101111949) has the molecular formula C21H36FNO2Si and a molecular weight of 381.61 g/mol. Its IUPAC name is (6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluoroanilino)-2,2-dimethylheptan-3-one.

Molecular Properties

Compound Name(6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluoroanilino)-2,2-dimethylheptan-3-one
PubChem CID101111949
Molecular FormulaC21H36FNO2Si
Molecular Weight381.61 g/mol
Exact Mass381.25
IUPAC Name(6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluoroanilino)-2,2-dimethylheptan-3-one
SMILESCC(C)(C)C(=O)CC[C@@H](CO[Si](C)(C)C(C)(C)C)Nc1ccc(F)cc1
InChIInChI=1S/C21H36FNO2Si/c1-20(2,3)19(24)14-13-18(15-25-26(7,8)21(4,5)6)23-17-11-9-16(22)10-12-17/h9-12,18,23H,13-15H2,1-8H3/t18-/m0/s1
InChIKeyHQQLJFNHEIVRPU-SFHVURJKSA-N
XLogP6.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.61
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluoroanilino)-2,2-dimethylheptan-3-one?
The IUPAC name of (6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluoroanilino)-2,2-dimethylheptan-3-one (CID 101111949) is (6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluoroanilino)-2,2-dimethylheptan-3-one.
What is the SMILES notation for (6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluoroanilino)-2,2-dimethylheptan-3-one?
The canonical SMILES for (6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluoroanilino)-2,2-dimethylheptan-3-one is CC(C)(C)C(=O)CC[C@@H](CO[Si](C)(C)C(C)(C)C)Nc1ccc(F)cc1.
What is the InChIKey of (6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluoroanilino)-2,2-dimethylheptan-3-one?
The InChIKey is HQQLJFNHEIVRPU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H36FNO2Si/c1-20(2,3)19(24)14-13-18(15-25-26(7,8)21(4,5)6)23-17-11-9-16(22)10-12-17/h9-12,18,23H,13-15H2,1-8H3/t18-/m0/s1.
What are the key properties of (6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluoroanilino)-2,2-dimethylheptan-3-one?
(6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluoroanilino)-2,2-dimethylheptan-3-one has a molecular weight of 381.61 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluoroanilino)-2,2-dimethylheptan-3-one is sourced from PubChem (CID 101111949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).