[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]methyl acetate

C22H37NO3Si — CID 46845310

IUPAC[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CCCN1[C@H](C)c1ccccc1
InChIInChI=1S/C22H37NO3Si/c1-17(19-12-9-8-10-13-19)23-15-11-14-21(20(23)16-25-18(2)24)26-27(6,7)22(3,4)5/h8-10,12-13,17,20-21H,11,14-16H2,1-7H3/t17-,20+,21-/m1/s1
InChIKeyAWURROBMVCRXOT-JRGCBEDISA-N
MW391.63 g/mol
LogP5.17
Rot. Bonds6

About [(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]methyl acetate

[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]methyl acetate (PubChem CID 46845310) has the molecular formula C22H37NO3Si and a molecular weight of 391.63 g/mol. Its IUPAC name is [(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]methyl acetate
PubChem CID46845310
Molecular FormulaC22H37NO3Si
Molecular Weight391.63 g/mol
Exact Mass391.25
IUPAC Name[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CCCN1[C@H](C)c1ccccc1
InChIInChI=1S/C22H37NO3Si/c1-17(19-12-9-8-10-13-19)23-15-11-14-21(20(23)16-25-18(2)24)26-27(6,7)22(3,4)5/h8-10,12-13,17,20-21H,11,14-16H2,1-7H3/t17-,20+,21-/m1/s1
InChIKeyAWURROBMVCRXOT-JRGCBEDISA-N
XLogP5.17
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.63
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]methyl acetate?
The IUPAC name of [(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]methyl acetate (CID 46845310) is [(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]methyl acetate is CC(=O)OC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CCCN1[C@H](C)c1ccccc1.
What is the InChIKey of [(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]methyl acetate?
The InChIKey is AWURROBMVCRXOT-JRGCBEDISA-N. The full InChI is InChI=1S/C22H37NO3Si/c1-17(19-12-9-8-10-13-19)23-15-11-14-21(20(23)16-25-18(2)24)26-27(6,7)22(3,4)5/h8-10,12-13,17,20-21H,11,14-16H2,1-7H3/t17-,20+,21-/m1/s1.
What are the key properties of [(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]methyl acetate?
[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]methyl acetate has a molecular weight of 391.63 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]methyl acetate is sourced from PubChem (CID 46845310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).