4-[9H-fluoren-9-ylmethoxycarbonyl(3-methoxybutyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

C31H40N2O7 — CID 165469399

About 4-[9H-fluoren-9-ylmethoxycarbonyl(3-methoxybutyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

4-[9H-fluoren-9-ylmethoxycarbonyl(3-methoxybutyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (PubChem CID 165469399) has the molecular formula C31H40N2O7 and a molecular weight of 552.67 g/mol. Its IUPAC name is 4-[9H-fluoren-9-ylmethoxycarbonyl(3-methoxybutyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[9H-fluoren-9-ylmethoxycarbonyl(3-methoxybutyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
• PubChem CID: 165469399
• Molecular Formula: C31H40N2O7
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.28
• IUPAC Name: 4-[9H-fluoren-9-ylmethoxycarbonyl(3-methoxybutyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
• SMILES: COC(C)CCN(C(=O)OCC1c2ccccc2-c2ccccc21)C1(C(=O)O)CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C31H40N2O7/c1-21(38-5)14-17-33(31(27(34)35)15-18-32(19-16-31)28(36)40-30(2,3)4)29(37)39-20-26-24-12-8-6-10-22(24)23-11-7-9-13-25(23)26/h6-13,21,26H,14-20H2,1-5H3,(H,34,35)
• InChIKey: GIOUWFVRUNUPSH-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[9H-fluoren-9-ylmethoxycarbonyl(3-methoxybutyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?

The IUPAC name of 4-[9H-fluoren-9-ylmethoxycarbonyl(3-methoxybutyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (CID 165469399) is 4-[9H-fluoren-9-ylmethoxycarbonyl(3-methoxybutyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 4-[9H-fluoren-9-ylmethoxycarbonyl(3-methoxybutyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?

The canonical SMILES for 4-[9H-fluoren-9-ylmethoxycarbonyl(3-methoxybutyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is COC(C)CCN(C(=O)OCC1c2ccccc2-c2ccccc21)C1(C(=O)O)CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of 4-[9H-fluoren-9-ylmethoxycarbonyl(3-methoxybutyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?

The InChIKey is GIOUWFVRUNUPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O7/c1-21(38-5)14-17-33(31(27(34)35)15-18-32(19-16-31)28(36)40-30(2,3)4)29(37)39-20-26-24-12-8-6-10-22(24)23-11-7-9-13-25(23)26/h6-13,21,26H,14-20H2,1-5H3,(H,34,35).

What are the key properties of 4-[9H-fluoren-9-ylmethoxycarbonyl(3-methoxybutyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?

4-[9H-fluoren-9-ylmethoxycarbonyl(3-methoxybutyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid has a molecular weight of 552.67 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9H-fluoren-9-ylmethoxycarbonyl(3-methoxybutyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 165469399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).