[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-nitrophenyl)pyrrolidin-2-yl]methanol

C17H28N2O4Si — CID 57136502

IUPAC[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-nitrophenyl)pyrrolidin-2-yl]methanol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](CO)N(c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C17H28N2O4Si/c1-17(2,3)24(4,5)23-14-10-13(12-20)18(11-14)15-8-6-7-9-16(15)19(21)22/h6-9,13-14,20H,10-12H2,1-5H3/t13-,14-/m1/s1
InChIKeyZHISKFYYKOOXHR-ZIAGYGMSSA-N
MW352.51 g/mol
LogP3.56
Rot. Bonds5

About [(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-nitrophenyl)pyrrolidin-2-yl]methanol

[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-nitrophenyl)pyrrolidin-2-yl]methanol (PubChem CID 57136502) has the molecular formula C17H28N2O4Si and a molecular weight of 352.51 g/mol. Its IUPAC name is [(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-nitrophenyl)pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-nitrophenyl)pyrrolidin-2-yl]methanol
PubChem CID57136502
Molecular FormulaC17H28N2O4Si
Molecular Weight352.51 g/mol
Exact Mass352.18
IUPAC Name[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-nitrophenyl)pyrrolidin-2-yl]methanol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](CO)N(c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C17H28N2O4Si/c1-17(2,3)24(4,5)23-14-10-13(12-20)18(11-14)15-8-6-7-9-16(15)19(21)22/h6-9,13-14,20H,10-12H2,1-5H3/t13-,14-/m1/s1
InChIKeyZHISKFYYKOOXHR-ZIAGYGMSSA-N
XLogP3.56
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 ≤ 53.56
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

1-[(2R,5S)-2,5-diethyl-4-(2-nitrophenyl)piperazin-1-yl]-2-methylpropan-2-ol
CID 124844307
[(2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylpyrrolidin-2-yl]methanol
CID 145222779
1-[4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 87828484
(6R,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-phenyl-5,6,7,8-tetrahydropyrrolizin-3-one
CID 69123371
[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
CID 68572610
[5-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
CID 69043143
[(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-(cyanomethyl)-2-nitrophenyl]pyrrolidin-3-yl] N-tert-butylcarbamate
CID 175086708
(4-nitrophenyl)methyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 22874036
(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
methyl 4-hydroxy-1-(2-nitrophenyl)pyrrolidine-2-carboxylate
CID 20651268
tert-butyl-dimethyl-[[5-(3-nitrophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]oxy]silane
CID 23120103

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-nitrophenyl)pyrrolidin-2-yl]methanol?
The IUPAC name of [(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-nitrophenyl)pyrrolidin-2-yl]methanol (CID 57136502) is [(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-nitrophenyl)pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-nitrophenyl)pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-nitrophenyl)pyrrolidin-2-yl]methanol is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](CO)N(c2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of [(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-nitrophenyl)pyrrolidin-2-yl]methanol?
The InChIKey is ZHISKFYYKOOXHR-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H28N2O4Si/c1-17(2,3)24(4,5)23-14-10-13(12-20)18(11-14)15-8-6-7-9-16(15)19(21)22/h6-9,13-14,20H,10-12H2,1-5H3/t13-,14-/m1/s1.
What are the key properties of [(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-nitrophenyl)pyrrolidin-2-yl]methanol?
[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-nitrophenyl)pyrrolidin-2-yl]methanol has a molecular weight of 352.51 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-nitrophenyl)pyrrolidin-2-yl]methanol is sourced from PubChem (CID 57136502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).