benzyl 4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methylamino]-1,3-dihydroisoindole-2-carboxylate

C26H33N3O4 — CID 142592186

About benzyl 4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methylamino]-1,3-dihydroisoindole-2-carboxylate

benzyl 4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methylamino]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 142592186) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is benzyl 4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methylamino]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methylamino]-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 142592186
• Molecular Formula: C26H33N3O4
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.25
• IUPAC Name: benzyl 4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methylamino]-1,3-dihydroisoindole-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](CNc2cccc3c2CN(C(=O)OCc2ccccc2)C3)C1
• InChI: InChI=1S/C26H33N3O4/c1-26(2,3)33-25(31)28-13-12-20(15-28)14-27-23-11-7-10-21-16-29(17-22(21)23)24(30)32-18-19-8-5-4-6-9-19/h4-11,20,27H,12-18H2,1-3H3/t20-/m0/s1
• InChIKey: IAXIWMSJOTYEBX-FQEVSTJZSA-N
• XLogP: 5.01
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methylamino]-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of benzyl 4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methylamino]-1,3-dihydroisoindole-2-carboxylate (CID 142592186) is benzyl 4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methylamino]-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for benzyl 4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methylamino]-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for benzyl 4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methylamino]-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](CNc2cccc3c2CN(C(=O)OCc2ccccc2)C3)C1.

What is the InChIKey of benzyl 4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methylamino]-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is IAXIWMSJOTYEBX-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-26(2,3)33-25(31)28-13-12-20(15-28)14-27-23-11-7-10-21-16-29(17-22(21)23)24(30)32-18-19-8-5-4-6-9-19/h4-11,20,27H,12-18H2,1-3H3/t20-/m0/s1.

What are the key properties of benzyl 4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methylamino]-1,3-dihydroisoindole-2-carboxylate?

benzyl 4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methylamino]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 451.57 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methylamino]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 142592186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).