tert-butyl N-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-nitro-1-phenylpropyl]carbamate

C20H34N2O5Si — CID 11475389

IUPACtert-butyl N-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-nitro-1-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1ccccc1)[C@H](CO[Si](C)(C)C(C)(C)C)[N+](=O)[O-]
InChIInChI=1S/C20H34N2O5Si/c1-19(2,3)27-18(23)21-17(15-12-10-9-11-13-15)16(22(24)25)14-26-28(7,8)20(4,5)6/h9-13,16-17H,14H2,1-8H3,(H,21,23)/t16-,17+/m0/s1
InChIKeyMBEBXGNYRFPXRT-DLBZAZTESA-N
MW410.59 g/mol
LogP4.92
Rot. Bonds7

About tert-butyl N-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-nitro-1-phenylpropyl]carbamate

tert-butyl N-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-nitro-1-phenylpropyl]carbamate (PubChem CID 11475389) has the molecular formula C20H34N2O5Si and a molecular weight of 410.59 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-nitro-1-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-nitro-1-phenylpropyl]carbamate
PubChem CID11475389
Molecular FormulaC20H34N2O5Si
Molecular Weight410.59 g/mol
Exact Mass410.22
IUPAC Nametert-butyl N-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-nitro-1-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1ccccc1)[C@H](CO[Si](C)(C)C(C)(C)C)[N+](=O)[O-]
InChIInChI=1S/C20H34N2O5Si/c1-19(2,3)27-18(23)21-17(15-12-10-9-11-13-15)16(22(24)25)14-26-28(7,8)20(4,5)6/h9-13,16-17H,14H2,1-8H3,(H,21,23)/t16-,17+/m0/s1
InChIKeyMBEBXGNYRFPXRT-DLBZAZTESA-N
XLogP4.92
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.59
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S)-2-nitro-1-phenylethyl]carbamate
CID 11623123
tert-butyl N-[(1R)-2-nitro-1-phenylethyl]carbamate
CID 12195079
tert-butyl N-(2-nitro-1-phenylethyl)carbamate
CID 73033050
tert-butyl N-[(2R,3R)-3-[benzyl(hydroxy)amino]-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]carbamate
CID 10886125
tert-butyl N-[(1R,2S)-2-nitro-1-phenylpropyl]carbamate
CID 12195070
tert-butyl N-[(1R,2S)-2-nitro-1-phenylbutyl]carbamate
CID 12195078
tert-butyl N-[(1R)-2-nitro-1-phenylbutyl]carbamate
CID 23634726
tert-butyl N-[(1S,2R)-2-nitro-1-phenylpropyl]carbamate
CID 25265934
tert-butyl N-(2-nitro-1-phenylbutyl)carbamate
CID 74073934
tert-butyl N-(2-nitro-1-phenylpropyl)carbamate
CID 74439089
tert-butyl N-[(1R,2S)-2-nitro-1-phenylheptyl]carbamate
CID 101396598
tert-butyl N-[(1R,2S)-5-hydroxy-2-nitro-1-phenylpentyl]carbamate
CID 101396603

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-nitro-1-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-nitro-1-phenylpropyl]carbamate (CID 11475389) is tert-butyl N-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-nitro-1-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-nitro-1-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-nitro-1-phenylpropyl]carbamate is CC(C)(C)OC(=O)N[C@H](c1ccccc1)[C@H](CO[Si](C)(C)C(C)(C)C)[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-nitro-1-phenylpropyl]carbamate?
The InChIKey is MBEBXGNYRFPXRT-DLBZAZTESA-N. The full InChI is InChI=1S/C20H34N2O5Si/c1-19(2,3)27-18(23)21-17(15-12-10-9-11-13-15)16(22(24)25)14-26-28(7,8)20(4,5)6/h9-13,16-17H,14H2,1-8H3,(H,21,23)/t16-,17+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-nitro-1-phenylpropyl]carbamate?
tert-butyl N-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-nitro-1-phenylpropyl]carbamate has a molecular weight of 410.59 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-nitro-1-phenylpropyl]carbamate is sourced from PubChem (CID 11475389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).