tert-butyl 4-[(2S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-2-yl]imidazole-1-carboxylate

C21H23N3O5 — CID 10872995

IUPACtert-butyl 4-[(2S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-2-yl]imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc([C@@H]2CC[C@H](CN3C(=O)c4ccccc4C3=O)O2)c1
InChIInChI=1S/C21H23N3O5/c1-21(2,3)29-20(27)23-11-16(22-12-23)17-9-8-13(28-17)10-24-18(25)14-6-4-5-7-15(14)19(24)26/h4-7,11-13,17H,8-10H2,1-3H3/t13-,17+/m1/s1
InChIKeyNNXGTGZEMXOQIY-DYVFJYSZSA-N
MW397.43 g/mol
LogP3.18
Rot. Bonds3

About tert-butyl 4-[(2S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-2-yl]imidazole-1-carboxylate

tert-butyl 4-[(2S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-2-yl]imidazole-1-carboxylate (PubChem CID 10872995) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is tert-butyl 4-[(2S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-2-yl]imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-2-yl]imidazole-1-carboxylate
PubChem CID10872995
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Nametert-butyl 4-[(2S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-2-yl]imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc([C@@H]2CC[C@H](CN3C(=O)c4ccccc4C3=O)O2)c1
InChIInChI=1S/C21H23N3O5/c1-21(2,3)29-20(27)23-11-16(22-12-23)17-9-8-13(28-17)10-24-18(25)14-6-4-5-7-15(14)19(24)26/h4-7,11-13,17H,8-10H2,1-3H3/t13-,17+/m1/s1
InChIKeyNNXGTGZEMXOQIY-DYVFJYSZSA-N
XLogP3.18
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-2-yl]imidazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-2-yl]imidazole-1-carboxylate (CID 10872995) is tert-butyl 4-[(2S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-2-yl]imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-2-yl]imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-2-yl]imidazole-1-carboxylate is CC(C)(C)OC(=O)n1cnc([C@@H]2CC[C@H](CN3C(=O)c4ccccc4C3=O)O2)c1.
What is the InChIKey of tert-butyl 4-[(2S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-2-yl]imidazole-1-carboxylate?
The InChIKey is NNXGTGZEMXOQIY-DYVFJYSZSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-21(2,3)29-20(27)23-11-16(22-12-23)17-9-8-13(28-17)10-24-18(25)14-6-4-5-7-15(14)19(24)26/h4-7,11-13,17H,8-10H2,1-3H3/t13-,17+/m1/s1.
What are the key properties of tert-butyl 4-[(2S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-2-yl]imidazole-1-carboxylate?
tert-butyl 4-[(2S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-2-yl]imidazole-1-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-2-yl]imidazole-1-carboxylate is sourced from PubChem (CID 10872995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).