tert-butyl (2R)-2-[(4R,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1-carboxylate

C35H52N2O7Si — CID 56926659

IUPACtert-butyl (2R)-2-[(4R,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1[C@H]1CN1C(=O)OC(C)(C)C
InChIInChI=1S/C35H52N2O7Si/c1-32(2,3)43-30(38)36-26(28-29(42-35(10,11)41-28)27-22-37(27)31(39)44-33(4,5)6)23-40-45(34(7,8)9,24-18-14-12-15-19-24)25-20-16-13-17-21-25/h12-21,26-29H,22-23H2,1-11H3,(H,36,38)/t26-,27+,28+,29+,37?/m0/s1
InChIKeyFXVWHSVROODVGM-VJRZGQHJSA-N
MW640.89 g/mol
LogP5.60
Rot. Bonds8

About tert-butyl (2R)-2-[(4R,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1-carboxylate

tert-butyl (2R)-2-[(4R,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1-carboxylate (PubChem CID 56926659) has the molecular formula C35H52N2O7Si and a molecular weight of 640.89 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(4R,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(4R,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1-carboxylate
PubChem CID56926659
Molecular FormulaC35H52N2O7Si
Molecular Weight640.89 g/mol
Exact Mass640.35
IUPAC Nametert-butyl (2R)-2-[(4R,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1[C@H]1CN1C(=O)OC(C)(C)C
InChIInChI=1S/C35H52N2O7Si/c1-32(2,3)43-30(38)36-26(28-29(42-35(10,11)41-28)27-22-37(27)31(39)44-33(4,5)6)23-40-45(34(7,8)9,24-18-14-12-15-19-24)25-20-16-13-17-21-25/h12-21,26-29H,22-23H2,1-11H3,(H,36,38)/t26-,27+,28+,29+,37?/m0/s1
InChIKeyFXVWHSVROODVGM-VJRZGQHJSA-N
XLogP5.60
TPSA95.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.89
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl (2R)-2-[(4R,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(1S)-1-[(4R,5R)-5-[(1S)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(diphenyl)silyl]oxyethyl]carbamate
CID 56926559
tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5R)-5-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate
CID 56926560
tert-butyl N-[(2S,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxan-3-yl]carbamate
CID 69186485
2-(Acetylamino)-2-deoxy-6-O-[(1,1-dimethylethyl)diphenylsilyl]-1,3:4,5-bis-O-(1-methylethylidene)-D-mannitol
CID 69655539
tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]carbamate
CID 90339369
tert-butyl N-[2-[tert-butyl(diphenyl)silyl]oxy-1-(2,2,5-trimethyl-1,3-dioxolan-4-yl)ethyl]carbamate
CID 123949577
tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
CID 140966119
tert-butyl N-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]carbamate
CID 141528926
CID 142485618
CID 142485618
tert-butyl N-[(3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]carbamate
CID 142544419
tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]carbamate
CID 144807237
N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]acetamide
CID 147924437

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(4R,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(4R,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1-carboxylate (CID 56926659) is tert-butyl (2R)-2-[(4R,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(4R,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(4R,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1-carboxylate is CC(C)(C)OC(=O)N[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1[C@H]1CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(4R,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1-carboxylate?
The InChIKey is FXVWHSVROODVGM-VJRZGQHJSA-N. The full InChI is InChI=1S/C35H52N2O7Si/c1-32(2,3)43-30(38)36-26(28-29(42-35(10,11)41-28)27-22-37(27)31(39)44-33(4,5)6)23-40-45(34(7,8)9,24-18-14-12-15-19-24)25-20-16-13-17-21-25/h12-21,26-29H,22-23H2,1-11H3,(H,36,38)/t26-,27+,28+,29+,37?/m0/s1.
What are the key properties of tert-butyl (2R)-2-[(4R,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1-carboxylate?
tert-butyl (2R)-2-[(4R,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1-carboxylate has a molecular weight of 640.89 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(4R,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1-carboxylate is sourced from PubChem (CID 56926659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).