(3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-chloro-3-(dibenzylamino)butan-2-one

C24H34ClNO2Si — CID 10960999

IUPAC(3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-chloro-3-(dibenzylamino)butan-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](C(=O)CCl)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H34ClNO2Si/c1-24(2,3)29(4,5)28-19-22(23(27)16-25)26(17-20-12-8-6-9-13-20)18-21-14-10-7-11-15-21/h6-15,22H,16-19H2,1-5H3/t22-/m0/s1
InChIKeyOKPLRGPODLXDHK-QFIPXVFZSA-N
MW432.08 g/mol
LogP5.89
Rot. Bonds10

About (3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-chloro-3-(dibenzylamino)butan-2-one

(3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-chloro-3-(dibenzylamino)butan-2-one (PubChem CID 10960999) has the molecular formula C24H34ClNO2Si and a molecular weight of 432.08 g/mol. Its IUPAC name is (3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-chloro-3-(dibenzylamino)butan-2-one.

Molecular Properties

Compound Name(3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-chloro-3-(dibenzylamino)butan-2-one
PubChem CID10960999
Molecular FormulaC24H34ClNO2Si
Molecular Weight432.08 g/mol
Exact Mass431.20
IUPAC Name(3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-chloro-3-(dibenzylamino)butan-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](C(=O)CCl)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H34ClNO2Si/c1-24(2,3)29(4,5)28-19-22(23(27)16-25)26(17-20-12-8-6-9-13-20)18-21-14-10-7-11-15-21/h6-15,22H,16-19H2,1-5H3/t22-/m0/s1
InChIKeyOKPLRGPODLXDHK-QFIPXVFZSA-N
XLogP5.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.08
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-chloro-3-(dibenzylamino)butan-2-one?
The IUPAC name of (3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-chloro-3-(dibenzylamino)butan-2-one (CID 10960999) is (3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-chloro-3-(dibenzylamino)butan-2-one.
What is the SMILES notation for (3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-chloro-3-(dibenzylamino)butan-2-one?
The canonical SMILES for (3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-chloro-3-(dibenzylamino)butan-2-one is CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)CCl)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-chloro-3-(dibenzylamino)butan-2-one?
The InChIKey is OKPLRGPODLXDHK-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H34ClNO2Si/c1-24(2,3)29(4,5)28-19-22(23(27)16-25)26(17-20-12-8-6-9-13-20)18-21-14-10-7-11-15-21/h6-15,22H,16-19H2,1-5H3/t22-/m0/s1.
What are the key properties of (3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-chloro-3-(dibenzylamino)butan-2-one?
(3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-chloro-3-(dibenzylamino)butan-2-one has a molecular weight of 432.08 g/mol, XLogP of 5.89, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-chloro-3-(dibenzylamino)butan-2-one is sourced from PubChem (CID 10960999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).