1-O-tert-butyl 3-O-methyl (3R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)piperazine-1,3-dicarboxylate

C20H26FN3O5 — CID 59665758

IUPAC1-O-tert-butyl 3-O-methyl (3R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)piperazine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)N1Cc2cccc(F)c2C1
InChIInChI=1S/C20H26FN3O5/c1-20(2,3)29-19(27)22-8-9-24(16(12-22)17(25)28-4)18(26)23-10-13-6-5-7-15(21)14(13)11-23/h5-7,16H,8-12H2,1-4H3/t16-/m1/s1
InChIKeyFIPBVWYSMSLXPR-MRXNPFEDSA-N
MW407.44 g/mol
LogP2.36
Rot. Bonds1

About 1-O-tert-butyl 3-O-methyl (3R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)piperazine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)piperazine-1,3-dicarboxylate (PubChem CID 59665758) has the molecular formula C20H26FN3O5 and a molecular weight of 407.44 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)piperazine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)piperazine-1,3-dicarboxylate
PubChem CID59665758
Molecular FormulaC20H26FN3O5
Molecular Weight407.44 g/mol
Exact Mass407.19
IUPAC Name1-O-tert-butyl 3-O-methyl (3R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)piperazine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)N1Cc2cccc(F)c2C1
InChIInChI=1S/C20H26FN3O5/c1-20(2,3)29-19(27)22-8-9-24(16(12-22)17(25)28-4)18(26)23-10-13-6-5-7-15(21)14(13)11-23/h5-7,16H,8-12H2,1-4H3/t16-/m1/s1
InChIKeyFIPBVWYSMSLXPR-MRXNPFEDSA-N
XLogP2.36
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)piperazine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)piperazine-1,3-dicarboxylate (CID 59665758) is 1-O-tert-butyl 3-O-methyl (3R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)piperazine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)piperazine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)piperazine-1,3-dicarboxylate is COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)N1Cc2cccc(F)c2C1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)piperazine-1,3-dicarboxylate?
The InChIKey is FIPBVWYSMSLXPR-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H26FN3O5/c1-20(2,3)29-19(27)22-8-9-24(16(12-22)17(25)28-4)18(26)23-10-13-6-5-7-15(21)14(13)11-23/h5-7,16H,8-12H2,1-4H3/t16-/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)piperazine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)piperazine-1,3-dicarboxylate has a molecular weight of 407.44 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)piperazine-1,3-dicarboxylate is sourced from PubChem (CID 59665758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).