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

C31H40N2O6 — CID 165469214

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

4-[9H-fluoren-9-ylmethoxycarbonyl(pentan-3-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (PubChem CID 165469214) has the molecular formula C31H40N2O6 and a molecular weight of 536.67 g/mol. Its IUPAC name is 4-[9H-fluoren-9-ylmethoxycarbonyl(pentan-3-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[9H-fluoren-9-ylmethoxycarbonyl(pentan-3-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
• PubChem CID: 165469214
• Molecular Formula: C31H40N2O6
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.29
• IUPAC Name: 4-[9H-fluoren-9-ylmethoxycarbonyl(pentan-3-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
• SMILES: CCC(CC)N(C(=O)OCC1c2ccccc2-c2ccccc21)C1(C(=O)O)CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C31H40N2O6/c1-6-21(7-2)33(31(27(34)35)16-18-32(19-17-31)28(36)39-30(3,4)5)29(37)38-20-26-24-14-10-8-12-22(24)23-13-9-11-15-25(23)26/h8-15,21,26H,6-7,16-20H2,1-5H3,(H,34,35)
• InChIKey: GDWBKGUFBULGMM-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[9H-fluoren-9-ylmethoxycarbonyl(pentan-3-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (CID 165469214) is 4-[9H-fluoren-9-ylmethoxycarbonyl(pentan-3-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 4-[9H-fluoren-9-ylmethoxycarbonyl(pentan-3-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is CCC(CC)N(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(pentan-3-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?

The InChIKey is GDWBKGUFBULGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O6/c1-6-21(7-2)33(31(27(34)35)16-18-32(19-17-31)28(36)39-30(3,4)5)29(37)38-20-26-24-14-10-8-12-22(24)23-13-9-11-15-25(23)26/h8-15,21,26H,6-7,16-20H2,1-5H3,(H,34,35).

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

4-[9H-fluoren-9-ylmethoxycarbonyl(pentan-3-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid has a molecular weight of 536.67 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9H-fluoren-9-ylmethoxycarbonyl(pentan-3-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 165469214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).