(2R,5S)-2-tert-butyl-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylic acid

C28H40FN3O5Si — CID 66924447

IUPAC(2R,5S)-2-tert-butyl-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@@]1([C@H](O[Si](C)(C)C(C)(C)C)c2cncc(F)c2)CC[C@@H](Cc2ccc([N+](=O)[O-])cc2)N1C(=O)O
InChIInChI=1S/C28H40FN3O5Si/c1-26(2,3)28(24(20-16-21(29)18-30-17-20)37-38(7,8)27(4,5)6)14-13-23(31(28)25(33)34)15-19-9-11-22(12-10-19)32(35)36/h9-12,16-18,23-24H,13-15H2,1-8H3,(H,33,34)/t23-,24+,28-/m0/s1
InChIKeySWZDMWBYMAEFKG-JPYHZWLXSA-N
MW545.73 g/mol
LogP7.36
Rot. Bonds7

About (2R,5S)-2-tert-butyl-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylic acid

(2R,5S)-2-tert-butyl-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylic acid (PubChem CID 66924447) has the molecular formula C28H40FN3O5Si and a molecular weight of 545.73 g/mol. Its IUPAC name is (2R,5S)-2-tert-butyl-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-2-tert-butyl-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylic acid
PubChem CID66924447
Molecular FormulaC28H40FN3O5Si
Molecular Weight545.73 g/mol
Exact Mass545.27
IUPAC Name(2R,5S)-2-tert-butyl-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@@]1([C@H](O[Si](C)(C)C(C)(C)C)c2cncc(F)c2)CC[C@@H](Cc2ccc([N+](=O)[O-])cc2)N1C(=O)O
InChIInChI=1S/C28H40FN3O5Si/c1-26(2,3)28(24(20-16-21(29)18-30-17-20)37-38(7,8)27(4,5)6)14-13-23(31(28)25(33)34)15-19-9-11-22(12-10-19)32(35)36/h9-12,16-18,23-24H,13-15H2,1-8H3,(H,33,34)/t23-,24+,28-/m0/s1
InChIKeySWZDMWBYMAEFKG-JPYHZWLXSA-N
XLogP7.36
TPSA105.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.73
LogP ≤ 57.36
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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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-tert-butyl-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,5S)-2-tert-butyl-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylic acid (CID 66924447) is (2R,5S)-2-tert-butyl-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,5S)-2-tert-butyl-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,5S)-2-tert-butyl-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylic acid is CC(C)(C)[C@@]1([C@H](O[Si](C)(C)C(C)(C)C)c2cncc(F)c2)CC[C@@H](Cc2ccc([N+](=O)[O-])cc2)N1C(=O)O.
What is the InChIKey of (2R,5S)-2-tert-butyl-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is SWZDMWBYMAEFKG-JPYHZWLXSA-N. The full InChI is InChI=1S/C28H40FN3O5Si/c1-26(2,3)28(24(20-16-21(29)18-30-17-20)37-38(7,8)27(4,5)6)14-13-23(31(28)25(33)34)15-19-9-11-22(12-10-19)32(35)36/h9-12,16-18,23-24H,13-15H2,1-8H3,(H,33,34)/t23-,24+,28-/m0/s1.
What are the key properties of (2R,5S)-2-tert-butyl-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylic acid?
(2R,5S)-2-tert-butyl-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 545.73 g/mol, XLogP of 7.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-tert-butyl-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66924447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).