methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-3-phenylpropanoate

C16H25IO3Si — CID 101058380

IUPACmethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-3-phenylpropanoate
SMILESCOC(=O)[C@@H](I)[C@@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C16H25IO3Si/c1-16(2,3)21(5,6)20-14(13(17)15(18)19-4)12-10-8-7-9-11-12/h7-11,13-14H,1-6H3/t13-,14-/m0/s1
InChIKeyULRVENPXVDILRZ-KBPBESRZSA-N
MW420.36 g/mol
LogP4.73
Rot. Bonds5

About methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-3-phenylpropanoate

methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-3-phenylpropanoate (PubChem CID 101058380) has the molecular formula C16H25IO3Si and a molecular weight of 420.36 g/mol. Its IUPAC name is methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-3-phenylpropanoate
PubChem CID101058380
Molecular FormulaC16H25IO3Si
Molecular Weight420.36 g/mol
Exact Mass420.06
IUPAC Namemethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-3-phenylpropanoate
SMILESCOC(=O)[C@@H](I)[C@@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C16H25IO3Si/c1-16(2,3)21(5,6)20-14(13(17)15(18)19-4)12-10-8-7-9-11-12/h7-11,13-14H,1-6H3/t13-,14-/m0/s1
InChIKeyULRVENPXVDILRZ-KBPBESRZSA-N
XLogP4.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.36
LogP ≤ 54.73
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-2-phenylpropanoate
CID 11596486
methyl (2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pent-4-enoate
CID 101058399
ethyl 2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpropanoate
CID 132548533
methyl (2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxo-3-phenylpentanoate
CID 11046348
tert-butyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 101391393
(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4,4-dichloro-2-methyl-1-phenylpentan-3-one
CID 15444578
tert-butyl (2S,3S)-2-benzamido-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoate
CID 11590604
(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-N-methyl-1-phenylpropan-2-amine
CID 122223185
methyl (2S,3S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)propanoate
CID 122377254
methyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-7-phenylhepta-2,4-dienoate
CID 146161693
methyl 2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylpropanoate
CID 11674267
1-[tert-butyl(dimethyl)silyl]oxy-1-phenylbut-3-en-2-amine
CID 66693822

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-3-phenylpropanoate?
The IUPAC name of methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-3-phenylpropanoate (CID 101058380) is methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-3-phenylpropanoate.
What is the SMILES notation for methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-3-phenylpropanoate?
The canonical SMILES for methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-3-phenylpropanoate is COC(=O)[C@@H](I)[C@@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.
What is the InChIKey of methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-3-phenylpropanoate?
The InChIKey is ULRVENPXVDILRZ-KBPBESRZSA-N. The full InChI is InChI=1S/C16H25IO3Si/c1-16(2,3)21(5,6)20-14(13(17)15(18)19-4)12-10-8-7-9-11-12/h7-11,13-14H,1-6H3/t13-,14-/m0/s1.
What are the key properties of methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-3-phenylpropanoate?
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-3-phenylpropanoate has a molecular weight of 420.36 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-3-phenylpropanoate is sourced from PubChem (CID 101058380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).