1-O-tert-butyl 2-O-methyl (2S,4R)-4-(5-methoxy-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate

C21H28N2O7 — CID 59319324

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-(5-methoxy-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3ccc(OC)cc3C2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H28N2O7/c1-21(2,3)30-20(26)23-12-16(9-17(23)18(24)28-5)29-19(25)22-10-13-6-7-15(27-4)8-14(13)11-22/h6-8,16-17H,9-12H2,1-5H3/t16-,17+/m1/s1
InChIKeyQILNUWSHWIHNFZ-SJORKVTESA-N
MW420.46 g/mol
LogP2.70
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(5-methoxy-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R)-4-(5-methoxy-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate (PubChem CID 59319324) has the molecular formula C21H28N2O7 and a molecular weight of 420.46 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(5-methoxy-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(5-methoxy-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate
PubChem CID59319324
Molecular FormulaC21H28N2O7
Molecular Weight420.46 g/mol
Exact Mass420.19
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(5-methoxy-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3ccc(OC)cc3C2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H28N2O7/c1-21(2,3)30-20(26)23-12-16(9-17(23)18(24)28-5)29-19(25)22-10-13-6-7-15(27-4)8-14(13)11-22/h6-8,16-17H,9-12H2,1-5H3/t16-,17+/m1/s1
InChIKeyQILNUWSHWIHNFZ-SJORKVTESA-N
XLogP2.70
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(5-methoxy-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(5-methoxy-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate (CID 59319324) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(5-methoxy-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(5-methoxy-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(5-methoxy-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3ccc(OC)cc3C2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(5-methoxy-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate?
The InChIKey is QILNUWSHWIHNFZ-SJORKVTESA-N. The full InChI is InChI=1S/C21H28N2O7/c1-21(2,3)30-20(26)23-12-16(9-17(23)18(24)28-5)29-19(25)22-10-13-6-7-15(27-4)8-14(13)11-22/h6-8,16-17H,9-12H2,1-5H3/t16-,17+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(5-methoxy-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(5-methoxy-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate has a molecular weight of 420.46 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(5-methoxy-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 59319324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).