(2S,3S,4R)-1-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-nitropyrrolidin-3-ol

C17H28N2O4Si — CID 102001161

IUPAC(2S,3S,4R)-1-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-nitropyrrolidin-3-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@H]([N+](=O)[O-])CN1Cc1ccccc1
InChIInChI=1S/C17H28N2O4Si/c1-17(2,3)24(4,5)23-16-15(20)14(19(21)22)12-18(16)11-13-9-7-6-8-10-13/h6-10,14-16,20H,11-12H2,1-5H3/t14-,15+,16+/m1/s1
InChIKeyHBNGQXKSWMYDOV-PMPSAXMXSA-N
MW352.51 g/mol
LogP2.86
Rot. Bonds5

About (2S,3S,4R)-1-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-nitropyrrolidin-3-ol

(2S,3S,4R)-1-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-nitropyrrolidin-3-ol (PubChem CID 102001161) has the molecular formula C17H28N2O4Si and a molecular weight of 352.51 g/mol. Its IUPAC name is (2S,3S,4R)-1-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-nitropyrrolidin-3-ol.

Molecular Properties

Compound Name(2S,3S,4R)-1-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-nitropyrrolidin-3-ol
PubChem CID102001161
Molecular FormulaC17H28N2O4Si
Molecular Weight352.51 g/mol
Exact Mass352.18
IUPAC Name(2S,3S,4R)-1-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-nitropyrrolidin-3-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@H]([N+](=O)[O-])CN1Cc1ccccc1
InChIInChI=1S/C17H28N2O4Si/c1-17(2,3)24(4,5)23-16-15(20)14(19(21)22)12-18(16)11-13-9-7-6-8-10-13/h6-10,14-16,20H,11-12H2,1-5H3/t14-,15+,16+/m1/s1
InChIKeyHBNGQXKSWMYDOV-PMPSAXMXSA-N
XLogP2.86
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.51
LogP ≤ 52.86
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

(2R,4S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylic acid
CID 175140102
1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylic acid
CID 67033582
[(3R,5R)-1-benzyl-5-methylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane
CID 139674628
(1-benzyl-5-methylpyrrolidin-3-yl)oxy-tert-butyl-dimethylsilane
CID 152571898
(3S,4S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidine-2,5-dione
CID 11102405
ethyl (2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylate
CID 23248578
(3R,4R)-1-benzyl-3-nitropiperidin-4-ol
CID 11020873
(3S,4R)-1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine
CID 51777252
(3S,4S)-1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine
CID 51777251
methyl (3S)-1-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylazepane-3-carboxylate
CID 174069006
N-[(3S,4R,5R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-fluoropiperidin-3-yl]acetamide
CID 90005050
N-[(3S,4R,5R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-formylpyrrolidin-3-yl]acetamide
CID 90061343

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-1-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-nitropyrrolidin-3-ol?
The IUPAC name of (2S,3S,4R)-1-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-nitropyrrolidin-3-ol (CID 102001161) is (2S,3S,4R)-1-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-nitropyrrolidin-3-ol.
What is the SMILES notation for (2S,3S,4R)-1-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-nitropyrrolidin-3-ol?
The canonical SMILES for (2S,3S,4R)-1-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-nitropyrrolidin-3-ol is CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@H]([N+](=O)[O-])CN1Cc1ccccc1.
What is the InChIKey of (2S,3S,4R)-1-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-nitropyrrolidin-3-ol?
The InChIKey is HBNGQXKSWMYDOV-PMPSAXMXSA-N. The full InChI is InChI=1S/C17H28N2O4Si/c1-17(2,3)24(4,5)23-16-15(20)14(19(21)22)12-18(16)11-13-9-7-6-8-10-13/h6-10,14-16,20H,11-12H2,1-5H3/t14-,15+,16+/m1/s1.
What are the key properties of (2S,3S,4R)-1-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-nitropyrrolidin-3-ol?
(2S,3S,4R)-1-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-nitropyrrolidin-3-ol has a molecular weight of 352.51 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-1-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-nitropyrrolidin-3-ol is sourced from PubChem (CID 102001161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).