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

C30H36N2O7 — CID 165469806

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

3-[9H-fluoren-9-ylmethoxycarbonyl(oxepan-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid (PubChem CID 165469806) has the molecular formula C30H36N2O7 and a molecular weight of 536.63 g/mol. Its IUPAC name is 3-[9H-fluoren-9-ylmethoxycarbonyl(oxepan-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-[9H-fluoren-9-ylmethoxycarbonyl(oxepan-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
• PubChem CID: 165469806
• Molecular Formula: C30H36N2O7
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.25
• IUPAC Name: 3-[9H-fluoren-9-ylmethoxycarbonyl(oxepan-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CC(C(=O)O)(N(C(=O)OCC2c3ccccc3-c3ccccc32)C2CCCOCC2)C1
• InChI: InChI=1S/C30H36N2O7/c1-29(2,3)39-27(35)31-18-30(19-31,26(33)34)32(20-9-8-15-37-16-14-20)28(36)38-17-25-23-12-6-4-10-21(23)22-11-5-7-13-24(22)25/h4-7,10-13,20,25H,8-9,14-19H2,1-3H3,(H,33,34)
• InChIKey: YYIXPFUHADKSRQ-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[9H-fluoren-9-ylmethoxycarbonyl(oxepan-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid (CID 165469806) is 3-[9H-fluoren-9-ylmethoxycarbonyl(oxepan-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid.

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

The canonical SMILES for 3-[9H-fluoren-9-ylmethoxycarbonyl(oxepan-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CC(C(=O)O)(N(C(=O)OCC2c3ccccc3-c3ccccc32)C2CCCOCC2)C1.

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

The InChIKey is YYIXPFUHADKSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O7/c1-29(2,3)39-27(35)31-18-30(19-31,26(33)34)32(20-9-8-15-37-16-14-20)28(36)38-17-25-23-12-6-4-10-21(23)22-11-5-7-13-24(22)25/h4-7,10-13,20,25H,8-9,14-19H2,1-3H3,(H,33,34).

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

3-[9H-fluoren-9-ylmethoxycarbonyl(oxepan-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid has a molecular weight of 536.63 g/mol, XLogP of 4.88, 5 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(oxepan-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 165469806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).