9H-fluoren-9-ylmethyl N-[(2R)-1-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propan-2-yl]carbamate

C31H38N2O4 — CID 135967719

About 9H-fluoren-9-ylmethyl N-[(2R)-1-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2R)-1-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propan-2-yl]carbamate (PubChem CID 135967719) has the molecular formula C31H38N2O4 and a molecular weight of 502.66 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2R)-1-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2R)-1-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propan-2-yl]carbamate
• PubChem CID: 135967719
• Molecular Formula: C31H38N2O4
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.28
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2R)-1-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propan-2-yl]carbamate
• SMILES: CC(C)C/C(=N\C[C@@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21)C1=C(O)CC(C)(C)CC1=O
• InChI: InChI=1S/C31H38N2O4/c1-19(2)14-26(29-27(34)15-31(4,5)16-28(29)35)32-17-20(3)33-30(36)37-18-25-23-12-8-6-10-21(23)22-11-7-9-13-24(22)25/h6-13,19-20,25,34H,14-18H2,1-5H3,(H,33,36)/b32-26+/t20-/m1/s1
• InChIKey: ZERXQAUHNYBAJD-RJGPGHDHSA-N
• XLogP: 6.60
• TPSA: 87.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2R)-1-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propan-2-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2R)-1-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propan-2-yl]carbamate (CID 135967719) is 9H-fluoren-9-ylmethyl N-[(2R)-1-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propan-2-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2R)-1-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propan-2-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2R)-1-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propan-2-yl]carbamate is CC(C)C/C(=N\C[C@@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21)C1=C(O)CC(C)(C)CC1=O.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2R)-1-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propan-2-yl]carbamate?

The InChIKey is ZERXQAUHNYBAJD-RJGPGHDHSA-N. The full InChI is InChI=1S/C31H38N2O4/c1-19(2)14-26(29-27(34)15-31(4,5)16-28(29)35)32-17-20(3)33-30(36)37-18-25-23-12-8-6-10-21(23)22-11-7-9-13-24(22)25/h6-13,19-20,25,34H,14-18H2,1-5H3,(H,33,36)/b32-26+/t20-/m1/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2R)-1-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propan-2-yl]carbamate?

9H-fluoren-9-ylmethyl N-[(2R)-1-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propan-2-yl]carbamate has a molecular weight of 502.66 g/mol, XLogP of 6.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2R)-1-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propan-2-yl]carbamate is sourced from PubChem (CID 135967719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).