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

C31H38N2O7 — CID 165469349

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

4-[9H-fluoren-9-ylmethoxycarbonyl(oxolan-3-ylmethyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (PubChem CID 165469349) has the molecular formula C31H38N2O7 and a molecular weight of 550.65 g/mol. Its IUPAC name is 4-[9H-fluoren-9-ylmethoxycarbonyl(oxolan-3-ylmethyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[9H-fluoren-9-ylmethoxycarbonyl(oxolan-3-ylmethyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
• PubChem CID: 165469349
• Molecular Formula: C31H38N2O7
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.27
• IUPAC Name: 4-[9H-fluoren-9-ylmethoxycarbonyl(oxolan-3-ylmethyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCC(C(=O)O)(N(CC2CCOC2)C(=O)OCC2c3ccccc3-c3ccccc32)CC1
• InChI: InChI=1S/C31H38N2O7/c1-30(2,3)40-28(36)32-15-13-31(14-16-32,27(34)35)33(18-21-12-17-38-19-21)29(37)39-20-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-11,21,26H,12-20H2,1-3H3,(H,34,35)
• InChIKey: NJSWOXXYNPKCAG-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[9H-fluoren-9-ylmethoxycarbonyl(oxolan-3-ylmethyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (CID 165469349) is 4-[9H-fluoren-9-ylmethoxycarbonyl(oxolan-3-ylmethyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 4-[9H-fluoren-9-ylmethoxycarbonyl(oxolan-3-ylmethyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is CC(C)(C)OC(=O)N1CCC(C(=O)O)(N(CC2CCOC2)C(=O)OCC2c3ccccc3-c3ccccc32)CC1.

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

The InChIKey is NJSWOXXYNPKCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O7/c1-30(2,3)40-28(36)32-15-13-31(14-16-32,27(34)35)33(18-21-12-17-38-19-21)29(37)39-20-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-11,21,26H,12-20H2,1-3H3,(H,34,35).

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

4-[9H-fluoren-9-ylmethoxycarbonyl(oxolan-3-ylmethyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid has a molecular weight of 550.65 g/mol, XLogP of 5.13, 6 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(oxolan-3-ylmethyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 165469349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).