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

C19H19N3O5 — CID 10499313

IUPACethyl 4-[(2S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-2-yl]imidazole-1-carboxylate
SMILESCCOC(=O)n1cnc([C@@H]2CC[C@H](CN3C(=O)c4ccccc4C3=O)O2)c1
InChIInChI=1S/C19H19N3O5/c1-2-26-19(25)21-10-15(20-11-21)16-8-7-12(27-16)9-22-17(23)13-5-3-4-6-14(13)18(22)24/h3-6,10-12,16H,2,7-9H2,1H3/t12-,16+/m1/s1
InChIKeyPMBKSOSAQCQVBX-WBMJQRKESA-N
MW369.38 g/mol
LogP2.40
Rot. Bonds4

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

ethyl 4-[(2S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-2-yl]imidazole-1-carboxylate (PubChem CID 10499313) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is ethyl 4-[(2S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-2-yl]imidazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-2-yl]imidazole-1-carboxylate
PubChem CID10499313
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Nameethyl 4-[(2S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-2-yl]imidazole-1-carboxylate
SMILESCCOC(=O)n1cnc([C@@H]2CC[C@H](CN3C(=O)c4ccccc4C3=O)O2)c1
InChIInChI=1S/C19H19N3O5/c1-2-26-19(25)21-10-15(20-11-21)16-8-7-12(27-16)9-22-17(23)13-5-3-4-6-14(13)18(22)24/h3-6,10-12,16H,2,7-9H2,1H3/t12-,16+/m1/s1
InChIKeyPMBKSOSAQCQVBX-WBMJQRKESA-N
XLogP2.40
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.40
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 ethyl 4-[(2S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-2-yl]imidazole-1-carboxylate?
The IUPAC name of ethyl 4-[(2S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-2-yl]imidazole-1-carboxylate (CID 10499313) is ethyl 4-[(2S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-2-yl]imidazole-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-2-yl]imidazole-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-2-yl]imidazole-1-carboxylate is CCOC(=O)n1cnc([C@@H]2CC[C@H](CN3C(=O)c4ccccc4C3=O)O2)c1.
What is the InChIKey of ethyl 4-[(2S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-2-yl]imidazole-1-carboxylate?
The InChIKey is PMBKSOSAQCQVBX-WBMJQRKESA-N. The full InChI is InChI=1S/C19H19N3O5/c1-2-26-19(25)21-10-15(20-11-21)16-8-7-12(27-16)9-22-17(23)13-5-3-4-6-14(13)18(22)24/h3-6,10-12,16H,2,7-9H2,1H3/t12-,16+/m1/s1.
What are the key properties of ethyl 4-[(2S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-2-yl]imidazole-1-carboxylate?
ethyl 4-[(2S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-2-yl]imidazole-1-carboxylate has a molecular weight of 369.38 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-2-yl]imidazole-1-carboxylate is sourced from PubChem (CID 10499313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).