2-[3-[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]acetic acid

C32H41N3O6 — CID 171148874

About 2-[3-[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]acetic acid

2-[3-[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]acetic acid (PubChem CID 171148874) has the molecular formula C32H41N3O6 and a molecular weight of 563.70 g/mol. Its IUPAC name is 2-[3-[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]acetic acid
• PubChem CID: 171148874
• Molecular Formula: C32H41N3O6
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.30
• IUPAC Name: 2-[3-[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]acetic acid
• SMILES: CC(C)(C)OC(=O)NCC1CN(CC(=O)O)CC1C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1
• InChI: InChI=1S/C32H41N3O6/c1-32(2,3)41-30(38)33-16-22-17-34(19-29(36)37)18-27(22)21-12-14-35(15-13-21)31(39)40-20-28-25-10-6-4-8-23(25)24-9-5-7-11-26(24)28/h4-11,21-22,27-28H,12-20H2,1-3H3,(H,33,38)(H,36,37)
• InChIKey: ARKPBMRVICHNNL-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-[3-[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]acetic acid (CID 171148874) is 2-[3-[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for 2-[3-[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]acetic acid is CC(C)(C)OC(=O)NCC1CN(CC(=O)O)CC1C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1.

What is the InChIKey of 2-[3-[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]acetic acid?

The InChIKey is ARKPBMRVICHNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O6/c1-32(2,3)41-30(38)33-16-22-17-34(19-29(36)37)18-27(22)21-12-14-35(15-13-21)31(39)40-20-28-25-10-6-4-8-23(25)24-9-5-7-11-26(24)28/h4-11,21-22,27-28H,12-20H2,1-3H3,(H,33,38)(H,36,37).

What are the key properties of 2-[3-[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]acetic acid?

2-[3-[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 563.70 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 171148874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).