tert-butyl N-[(1S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-iodoethyl]carbamate

C19H38INO5Si — CID 10951376

IUPACtert-butyl N-[(1S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-iodoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CI)[C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H38INO5Si/c1-17(2,3)26-16(22)21-13(11-20)15-14(24-19(7,8)25-15)12-23-27(9,10)18(4,5)6/h13-15H,11-12H2,1-10H3,(H,21,22)/t13-,14+,15+/m1/s1
InChIKeyHNHXMMUUHGFZBM-ILXRZTDVSA-N
MW515.51 g/mol
LogP4.86
Rot. Bonds6

About tert-butyl N-[(1S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-iodoethyl]carbamate

tert-butyl N-[(1S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-iodoethyl]carbamate (PubChem CID 10951376) has the molecular formula C19H38INO5Si and a molecular weight of 515.51 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-iodoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-iodoethyl]carbamate
PubChem CID10951376
Molecular FormulaC19H38INO5Si
Molecular Weight515.51 g/mol
Exact Mass515.16
IUPAC Nametert-butyl N-[(1S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-iodoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CI)[C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H38INO5Si/c1-17(2,3)26-16(22)21-13(11-20)15-14(24-19(7,8)25-15)12-23-27(9,10)18(4,5)6/h13-15H,11-12H2,1-10H3,(H,21,22)/t13-,14+,15+/m1/s1
InChIKeyHNHXMMUUHGFZBM-ILXRZTDVSA-N
XLogP4.86
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.51
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-iodoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-iodoethyl]carbamate (CID 10951376) is tert-butyl N-[(1S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-iodoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-iodoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-iodoethyl]carbamate is CC(C)(C)OC(=O)N[C@H](CI)[C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-iodoethyl]carbamate?
The InChIKey is HNHXMMUUHGFZBM-ILXRZTDVSA-N. The full InChI is InChI=1S/C19H38INO5Si/c1-17(2,3)26-16(22)21-13(11-20)15-14(24-19(7,8)25-15)12-23-27(9,10)18(4,5)6/h13-15H,11-12H2,1-10H3,(H,21,22)/t13-,14+,15+/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-iodoethyl]carbamate?
tert-butyl N-[(1S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-iodoethyl]carbamate has a molecular weight of 515.51 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-iodoethyl]carbamate is sourced from PubChem (CID 10951376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).