9H-fluoren-9-ylmethyl N-[(2S)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C33H39N3O4 — CID 98126653

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 98126653) has the molecular formula C33H39N3O4 and a molecular weight of 541.69 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 98126653
• Molecular Formula: C33H39N3O4
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.29
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CC1(C)CC(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)CC(C)(C)N1O
• InChI: InChI=1S/C33H39N3O4/c1-32(2)19-23(20-33(3,4)36(32)39)34-30(37)29(18-22-12-6-5-7-13-22)35-31(38)40-21-28-26-16-10-8-14-24(26)25-15-9-11-17-27(25)28/h5-17,23,28-29,39H,18-21H2,1-4H3,(H,34,37)(H,35,38)/t29-/m0/s1
• InChIKey: CFGRDBVJKDWNGY-LJAQVGFWSA-N
• XLogP: 5.66
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 98126653) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC1(C)CC(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)CC(C)(C)N1O.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is CFGRDBVJKDWNGY-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H39N3O4/c1-32(2)19-23(20-33(3,4)36(32)39)34-30(37)29(18-22-12-6-5-7-13-22)35-31(38)40-21-28-26-16-10-8-14-24(26)25-15-9-11-17-27(25)28/h5-17,23,28-29,39H,18-21H2,1-4H3,(H,34,37)(H,35,38)/t29-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

9H-fluoren-9-ylmethyl N-[(2S)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 541.69 g/mol, XLogP of 5.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 98126653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).