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

C32H40N2O7 — CID 165469336

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

4-[9H-fluoren-9-ylmethoxycarbonyl-[(3-methoxycyclobutyl)methyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (PubChem CID 165469336) has the molecular formula C32H40N2O7 and a molecular weight of 564.68 g/mol. Its IUPAC name is 4-[9H-fluoren-9-ylmethoxycarbonyl-[(3-methoxycyclobutyl)methyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[9H-fluoren-9-ylmethoxycarbonyl-[(3-methoxycyclobutyl)methyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
• PubChem CID: 165469336
• Molecular Formula: C32H40N2O7
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.28
• IUPAC Name: 4-[9H-fluoren-9-ylmethoxycarbonyl-[(3-methoxycyclobutyl)methyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
• SMILES: COC1CC(CN(C(=O)OCC2c3ccccc3-c3ccccc32)C2(C(=O)O)CCN(C(=O)OC(C)(C)C)CC2)C1
• InChI: InChI=1S/C32H40N2O7/c1-31(2,3)41-29(37)33-15-13-32(14-16-33,28(35)36)34(19-21-17-22(18-21)39-4)30(38)40-20-27-25-11-7-5-9-23(25)24-10-6-8-12-26(24)27/h5-12,21-22,27H,13-20H2,1-4H3,(H,35,36)
• InChIKey: BKZQLDSWQBUVQG-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.68
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-methoxycyclobutyl)methyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?

The IUPAC name of 4-[9H-fluoren-9-ylmethoxycarbonyl-[(3-methoxycyclobutyl)methyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (CID 165469336) is 4-[9H-fluoren-9-ylmethoxycarbonyl-[(3-methoxycyclobutyl)methyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 4-[9H-fluoren-9-ylmethoxycarbonyl-[(3-methoxycyclobutyl)methyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is COC1CC(CN(C(=O)OCC2c3ccccc3-c3ccccc32)C2(C(=O)O)CCN(C(=O)OC(C)(C)C)CC2)C1.

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

The InChIKey is BKZQLDSWQBUVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O7/c1-31(2,3)41-29(37)33-15-13-32(14-16-33,28(35)36)34(19-21-17-22(18-21)39-4)30(38)40-20-27-25-11-7-5-9-23(25)24-10-6-8-12-26(24)27/h5-12,21-22,27H,13-20H2,1-4H3,(H,35,36).

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

4-[9H-fluoren-9-ylmethoxycarbonyl-[(3-methoxycyclobutyl)methyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid has a molecular weight of 564.68 g/mol, XLogP of 5.52, 7 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-methoxycyclobutyl)methyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 165469336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).