ethyl (2R)-1-[4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxopyrrolidine-2-carboxylate

C25H41NO4Si — CID 86711700

IUPACethyl (2R)-1-[4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxopyrrolidine-2-carboxylate
SMILESCCCCC[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(N2C(=O)CC[C@@H]2C(=O)OCC)cc1
InChIInChI=1S/C25H41NO4Si/c1-8-10-11-12-22(30-31(6,7)25(3,4)5)19-13-15-20(16-14-19)26-21(17-18-23(26)27)24(28)29-9-2/h13-16,21-22H,8-12,17-18H2,1-7H3/t21-,22+/m1/s1
InChIKeyOEKXUIUDCRZVDI-YADHBBJMSA-N
MW447.69 g/mol
LogP6.39
Rot. Bonds10

About ethyl (2R)-1-[4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxopyrrolidine-2-carboxylate

ethyl (2R)-1-[4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 86711700) has the molecular formula C25H41NO4Si and a molecular weight of 447.69 g/mol. Its IUPAC name is ethyl (2R)-1-[4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-1-[4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID86711700
Molecular FormulaC25H41NO4Si
Molecular Weight447.69 g/mol
Exact Mass447.28
IUPAC Nameethyl (2R)-1-[4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxopyrrolidine-2-carboxylate
SMILESCCCCC[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(N2C(=O)CC[C@@H]2C(=O)OCC)cc1
InChIInChI=1S/C25H41NO4Si/c1-8-10-11-12-22(30-31(6,7)25(3,4)5)19-13-15-20(16-14-19)26-21(17-18-23(26)27)24(28)29-9-2/h13-16,21-22H,8-12,17-18H2,1-7H3/t21-,22+/m1/s1
InChIKeyOEKXUIUDCRZVDI-YADHBBJMSA-N
XLogP6.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.69
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1-[4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2R)-1-[4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxopyrrolidine-2-carboxylate (CID 86711700) is ethyl (2R)-1-[4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2R)-1-[4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2R)-1-[4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxopyrrolidine-2-carboxylate is CCCCC[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(N2C(=O)CC[C@@H]2C(=O)OCC)cc1.
What is the InChIKey of ethyl (2R)-1-[4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is OEKXUIUDCRZVDI-YADHBBJMSA-N. The full InChI is InChI=1S/C25H41NO4Si/c1-8-10-11-12-22(30-31(6,7)25(3,4)5)19-13-15-20(16-14-19)26-21(17-18-23(26)27)24(28)29-9-2/h13-16,21-22H,8-12,17-18H2,1-7H3/t21-,22+/m1/s1.
What are the key properties of ethyl (2R)-1-[4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxopyrrolidine-2-carboxylate?
ethyl (2R)-1-[4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 447.69 g/mol, XLogP of 6.39, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-1-[4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 86711700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).