1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(5-fluoro-2-nitrophenoxy)pyrrolidin-1-yl]ethanone

C18H27FN2O5Si — CID 140791686

IUPAC1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(5-fluoro-2-nitrophenoxy)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](Oc2cc(F)ccc2[N+](=O)[O-])[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C18H27FN2O5Si/c1-12(22)20-10-16(17(11-20)26-27(5,6)18(2,3)4)25-15-9-13(19)7-8-14(15)21(23)24/h7-9,16-17H,10-11H2,1-6H3/t16-,17-/m1/s1
InChIKeyLVPDTNPTLOBWMK-IAGOWNOFSA-N
MW398.51 g/mol
LogP3.73
Rot. Bonds5

About 1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(5-fluoro-2-nitrophenoxy)pyrrolidin-1-yl]ethanone

1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(5-fluoro-2-nitrophenoxy)pyrrolidin-1-yl]ethanone (PubChem CID 140791686) has the molecular formula C18H27FN2O5Si and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(5-fluoro-2-nitrophenoxy)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(5-fluoro-2-nitrophenoxy)pyrrolidin-1-yl]ethanone
PubChem CID140791686
Molecular FormulaC18H27FN2O5Si
Molecular Weight398.51 g/mol
Exact Mass398.17
IUPAC Name1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(5-fluoro-2-nitrophenoxy)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](Oc2cc(F)ccc2[N+](=O)[O-])[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C18H27FN2O5Si/c1-12(22)20-10-16(17(11-20)26-27(5,6)18(2,3)4)25-15-9-13(19)7-8-14(15)21(23)24/h7-9,16-17H,10-11H2,1-6H3/t16-,17-/m1/s1
InChIKeyLVPDTNPTLOBWMK-IAGOWNOFSA-N
XLogP3.73
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.73
H-Bond Donors ≤ 50
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-[2-(5-Fluoro-2-nitrophenoxy)acetyl]pyrrolidin-2-one
CID 2572376
N-(2-cyanoethyl)-2-(5-fluoro-2-nitrophenoxy)-N-methylacetamide
CID 2558256
1-[t-Butyl(heptafluorobutyryl)amino]-3-(3-methyl-2-nitrophenoxy)-2-propanol trimethylsilyl ether
CID 545988
(R)-tert-Butyl 3-(3-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate
CID 53255570
(S)-tert-Butyl 3-(3-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate
CID 53255730
(S)-tert-Butyl 3-(2-fluoro-4-nitrophenoxy)pyrrolidine-1-carboxylate
CID 53255735
(2R,3S)-tert-butyl 2-((tert-butyldimethylsilyloxy)methyl)-3-(3-fluoro-5-nitrophenoxy)pyrrolidine-1-carboxylate
CID 57683630
tert-butyl (3S)-3-(5-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate
CID 58413021
(S)-tert-butyl 3-(5-fluoro-2-nitrophenoxy)piperidine-1-carboxylate
CID 58413048
Tert-butyl 3-(5-fluoro-2-nitrophenoxy)piperidine-1-carboxylate
CID 58413180
N-[4-(5-fluoro-2-nitrophenoxy)cyclohexyl]-N-methylacetamide
CID 58421541
N-[(1R,2R)-2-(5-fluoro-2-nitrophenoxy)cyclohexyl]-N-methylacetamide
CID 58421713

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(5-fluoro-2-nitrophenoxy)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(5-fluoro-2-nitrophenoxy)pyrrolidin-1-yl]ethanone (CID 140791686) is 1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(5-fluoro-2-nitrophenoxy)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(5-fluoro-2-nitrophenoxy)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(5-fluoro-2-nitrophenoxy)pyrrolidin-1-yl]ethanone is CC(=O)N1C[C@@H](Oc2cc(F)ccc2[N+](=O)[O-])[C@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of 1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(5-fluoro-2-nitrophenoxy)pyrrolidin-1-yl]ethanone?
The InChIKey is LVPDTNPTLOBWMK-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H27FN2O5Si/c1-12(22)20-10-16(17(11-20)26-27(5,6)18(2,3)4)25-15-9-13(19)7-8-14(15)21(23)24/h7-9,16-17H,10-11H2,1-6H3/t16-,17-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(5-fluoro-2-nitrophenoxy)pyrrolidin-1-yl]ethanone?
1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(5-fluoro-2-nitrophenoxy)pyrrolidin-1-yl]ethanone has a molecular weight of 398.51 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(5-fluoro-2-nitrophenoxy)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 140791686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).