tert-butyl (2S,5R)-2-tert-butyl-5-[(2-(18F)fluoro-5-formylphenyl)methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate

C21H29FN2O4 — CID 51033172

IUPACtert-butyl (2S,5R)-2-tert-butyl-5-[(2-(18F)fluoro-5-formylphenyl)methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate
SMILESCN1C(=O)[C@@H](Cc2cc(C=O)ccc2[18F])N(C(=O)OC(C)(C)C)[C@H]1C(C)(C)C
InChIInChI=1S/C21H29FN2O4/c1-20(2,3)18-23(7)17(26)16(24(18)19(27)28-21(4,5)6)11-14-10-13(12-25)8-9-15(14)22/h8-10,12,16,18H,11H2,1-7H3/t16-,18+/m1/s1/i22-1
InChIKeyNCHGVAQWMWVASP-AKWZPAMDSA-N
MW391.47 g/mol
LogP3.63
Rot. Bonds3

About tert-butyl (2S,5R)-2-tert-butyl-5-[(2-(18F)fluoro-5-formylphenyl)methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate

tert-butyl (2S,5R)-2-tert-butyl-5-[(2-(18F)fluoro-5-formylphenyl)methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate (PubChem CID 51033172) has the molecular formula C21H29FN2O4 and a molecular weight of 391.47 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-tert-butyl-5-[(2-(18F)fluoro-5-formylphenyl)methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2-tert-butyl-5-[(2-(18F)fluoro-5-formylphenyl)methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate
PubChem CID51033172
Molecular FormulaC21H29FN2O4
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Nametert-butyl (2S,5R)-2-tert-butyl-5-[(2-(18F)fluoro-5-formylphenyl)methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate
SMILESCN1C(=O)[C@@H](Cc2cc(C=O)ccc2[18F])N(C(=O)OC(C)(C)C)[C@H]1C(C)(C)C
InChIInChI=1S/C21H29FN2O4/c1-20(2,3)18-23(7)17(26)16(24(18)19(27)28-21(4,5)6)11-14-10-13(12-25)8-9-15(14)22/h8-10,12,16,18H,11H2,1-7H3/t16-,18+/m1/s1/i22-1
InChIKeyNCHGVAQWMWVASP-AKWZPAMDSA-N
XLogP3.63
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-tert-butyl-5-[(2-(18F)fluoro-5-formylphenyl)methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2-tert-butyl-5-[(2-(18F)fluoro-5-formylphenyl)methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate (CID 51033172) is tert-butyl (2S,5R)-2-tert-butyl-5-[(2-(18F)fluoro-5-formylphenyl)methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-2-tert-butyl-5-[(2-(18F)fluoro-5-formylphenyl)methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-2-tert-butyl-5-[(2-(18F)fluoro-5-formylphenyl)methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate is CN1C(=O)[C@@H](Cc2cc(C=O)ccc2[18F])N(C(=O)OC(C)(C)C)[C@H]1C(C)(C)C.
What is the InChIKey of tert-butyl (2S,5R)-2-tert-butyl-5-[(2-(18F)fluoro-5-formylphenyl)methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate?
The InChIKey is NCHGVAQWMWVASP-AKWZPAMDSA-N. The full InChI is InChI=1S/C21H29FN2O4/c1-20(2,3)18-23(7)17(26)16(24(18)19(27)28-21(4,5)6)11-14-10-13(12-25)8-9-15(14)22/h8-10,12,16,18H,11H2,1-7H3/t16-,18+/m1/s1/i22-1.
What are the key properties of tert-butyl (2S,5R)-2-tert-butyl-5-[(2-(18F)fluoro-5-formylphenyl)methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate?
tert-butyl (2S,5R)-2-tert-butyl-5-[(2-(18F)fluoro-5-formylphenyl)methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2-tert-butyl-5-[(2-(18F)fluoro-5-formylphenyl)methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate is sourced from PubChem (CID 51033172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).