(2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylic acid

C24H32ClN3O5Si — CID 89049328

About (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylic acid

(2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylic acid (PubChem CID 89049328) has the molecular formula C24H32ClN3O5Si and a molecular weight of 506.08 g/mol. Its IUPAC name is (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylic acid
• PubChem CID: 89049328
• Molecular Formula: C24H32ClN3O5Si
• Molecular Weight: 506.08 g/mol
• Exact Mass: 505.18
• IUPAC Name: (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylic acid
• SMILES: CC(C)(C)[Si](C)(C)O[C@H](c1ccc(Cl)nc1)[C@H]1CC[C@@H](Cc2ccc([N+](=O)[O-])cc2)N1C(=O)O
• InChI: InChI=1S/C24H32ClN3O5Si/c1-24(2,3)34(4,5)33-22(17-8-13-21(25)26-15-17)20-12-11-19(27(20)23(29)30)14-16-6-9-18(10-7-16)28(31)32/h6-10,13,15,19-20,22H,11-12,14H2,1-5H3,(H,29,30)/t19-,20+,22+/m0/s1
• InChIKey: GMBDMLSNJHAXPK-TUNNFDKTSA-N
• XLogP: 6.46
• TPSA: 105.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.08
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylic acid?

The IUPAC name of (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylic acid (CID 89049328) is (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylic acid is CC(C)(C)[Si](C)(C)O[C@H](c1ccc(Cl)nc1)[C@H]1CC[C@@H](Cc2ccc([N+](=O)[O-])cc2)N1C(=O)O.

What is the InChIKey of (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylic acid?

The InChIKey is GMBDMLSNJHAXPK-TUNNFDKTSA-N. The full InChI is InChI=1S/C24H32ClN3O5Si/c1-24(2,3)34(4,5)33-22(17-8-13-21(25)26-15-17)20-12-11-19(27(20)23(29)30)14-16-6-9-18(10-7-16)28(31)32/h6-10,13,15,19-20,22H,11-12,14H2,1-5H3,(H,29,30)/t19-,20+,22+/m0/s1.

What are the key properties of (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylic acid?

(2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 506.08 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 89049328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).