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

C34H45N3O6 — CID 165463422

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

3-[9H-fluoren-9-ylmethoxycarbonyl-(1-propylpiperidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 165463422) has the molecular formula C34H45N3O6 and a molecular weight of 591.75 g/mol. Its IUPAC name is 3-[9H-fluoren-9-ylmethoxycarbonyl-(1-propylpiperidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-[9H-fluoren-9-ylmethoxycarbonyl-(1-propylpiperidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
• PubChem CID: 165463422
• Molecular Formula: C34H45N3O6
• Molecular Weight: 591.75 g/mol
• Exact Mass: 591.33
• IUPAC Name: 3-[9H-fluoren-9-ylmethoxycarbonyl-(1-propylpiperidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
• SMILES: CCCN1CCC(N(C(=O)OCC2c3ccccc3-c3ccccc32)C2(C(=O)O)CCCN(C(=O)OC(C)(C)C)C2)CC1
• InChI: InChI=1S/C34H45N3O6/c1-5-18-35-20-15-24(16-21-35)37(34(30(38)39)17-10-19-36(23-34)31(40)43-33(2,3)4)32(41)42-22-29-27-13-8-6-11-25(27)26-12-7-9-14-28(26)29/h6-9,11-14,24,29H,5,10,15-23H2,1-4H3,(H,38,39)
• InChIKey: DCLFFKQFJOSYNY-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.75
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[9H-fluoren-9-ylmethoxycarbonyl-(1-propylpiperidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 165463422) is 3-[9H-fluoren-9-ylmethoxycarbonyl-(1-propylpiperidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

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

The canonical SMILES for 3-[9H-fluoren-9-ylmethoxycarbonyl-(1-propylpiperidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is CCCN1CCC(N(C(=O)OCC2c3ccccc3-c3ccccc32)C2(C(=O)O)CCCN(C(=O)OC(C)(C)C)C2)CC1.

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

The InChIKey is DCLFFKQFJOSYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O6/c1-5-18-35-20-15-24(16-21-35)37(34(30(38)39)17-10-19-36(23-34)31(40)43-33(2,3)4)32(41)42-22-29-27-13-8-6-11-25(27)26-12-7-9-14-28(26)29/h6-9,11-14,24,29H,5,10,15-23H2,1-4H3,(H,38,39).

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

3-[9H-fluoren-9-ylmethoxycarbonyl-(1-propylpiperidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 591.75 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9H-fluoren-9-ylmethoxycarbonyl-(1-propylpiperidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 165463422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).