ethyl 3-[2-[[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropan-2-yl]-methylamino]ethyl]benzoate

C27H41NO3Si — CID 134850859

IUPACethyl 3-[2-[[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropan-2-yl]-methylamino]ethyl]benzoate
SMILESCCOC(=O)c1cccc(CCN(C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)c1
InChIInChI=1S/C27H41NO3Si/c1-9-30-26(29)24-17-13-14-22(20-24)18-19-28(6)21(2)25(23-15-11-10-12-16-23)31-32(7,8)27(3,4)5/h10-17,20-21,25H,9,18-19H2,1-8H3/t21-,25-/m1/s1
InChIKeyCUHSAEAEKAFDFN-PXDATVDWSA-N
MW455.72 g/mol
LogP6.49
Rot. Bonds10

About ethyl 3-[2-[[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropan-2-yl]-methylamino]ethyl]benzoate

ethyl 3-[2-[[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropan-2-yl]-methylamino]ethyl]benzoate (PubChem CID 134850859) has the molecular formula C27H41NO3Si and a molecular weight of 455.72 g/mol. Its IUPAC name is ethyl 3-[2-[[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropan-2-yl]-methylamino]ethyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-[[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropan-2-yl]-methylamino]ethyl]benzoate
PubChem CID134850859
Molecular FormulaC27H41NO3Si
Molecular Weight455.72 g/mol
Exact Mass455.29
IUPAC Nameethyl 3-[2-[[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropan-2-yl]-methylamino]ethyl]benzoate
SMILESCCOC(=O)c1cccc(CCN(C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)c1
InChIInChI=1S/C27H41NO3Si/c1-9-30-26(29)24-17-13-14-22(20-24)18-19-28(6)21(2)25(23-15-11-10-12-16-23)31-32(7,8)27(3,4)5/h10-17,20-21,25H,9,18-19H2,1-8H3/t21-,25-/m1/s1
InChIKeyCUHSAEAEKAFDFN-PXDATVDWSA-N
XLogP6.49
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.72
LogP ≤ 56.49
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 ethyl 3-[2-[[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropan-2-yl]-methylamino]ethyl]benzoate?
The IUPAC name of ethyl 3-[2-[[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropan-2-yl]-methylamino]ethyl]benzoate (CID 134850859) is ethyl 3-[2-[[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropan-2-yl]-methylamino]ethyl]benzoate.
What is the SMILES notation for ethyl 3-[2-[[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropan-2-yl]-methylamino]ethyl]benzoate?
The canonical SMILES for ethyl 3-[2-[[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropan-2-yl]-methylamino]ethyl]benzoate is CCOC(=O)c1cccc(CCN(C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)c1.
What is the InChIKey of ethyl 3-[2-[[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropan-2-yl]-methylamino]ethyl]benzoate?
The InChIKey is CUHSAEAEKAFDFN-PXDATVDWSA-N. The full InChI is InChI=1S/C27H41NO3Si/c1-9-30-26(29)24-17-13-14-22(20-24)18-19-28(6)21(2)25(23-15-11-10-12-16-23)31-32(7,8)27(3,4)5/h10-17,20-21,25H,9,18-19H2,1-8H3/t21-,25-/m1/s1.
What are the key properties of ethyl 3-[2-[[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropan-2-yl]-methylamino]ethyl]benzoate?
ethyl 3-[2-[[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropan-2-yl]-methylamino]ethyl]benzoate has a molecular weight of 455.72 g/mol, XLogP of 6.49, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropan-2-yl]-methylamino]ethyl]benzoate is sourced from PubChem (CID 134850859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).