[(2R)-butan-2-yl] (4S)-4-(2-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C23H28BrNO3 — CID 1039476

About [(2R)-butan-2-yl] (4S)-4-(2-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

[(2R)-butan-2-yl] (4S)-4-(2-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 1039476) has the molecular formula C23H28BrNO3 and a molecular weight of 446.39 g/mol. Its IUPAC name is [(2R)-butan-2-yl] (4S)-4-(2-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

• Compound Name: [(2R)-butan-2-yl] (4S)-4-(2-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
• PubChem CID: 1039476
• Molecular Formula: C23H28BrNO3
• Molecular Weight: 446.39 g/mol
• Exact Mass: 445.13
• IUPAC Name: [(2R)-butan-2-yl] (4S)-4-(2-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
• SMILES: CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1Br
• InChI: InChI=1S/C23H28BrNO3/c1-6-13(2)28-22(27)19-14(3)25-17-11-23(4,5)12-18(26)21(17)20(19)15-9-7-8-10-16(15)24/h7-10,13,20,25H,6,11-12H2,1-5H3/t13-,20-/m1/s1
• InChIKey: DREGCMXRRNUOIK-ZUOKHONESA-N
• XLogP: 5.39
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.39
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2R)-butan-2-yl] (4S)-4-(2-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The IUPAC name of [(2R)-butan-2-yl] (4S)-4-(2-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 1039476) is [(2R)-butan-2-yl] (4S)-4-(2-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

What is the SMILES notation for [(2R)-butan-2-yl] (4S)-4-(2-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The canonical SMILES for [(2R)-butan-2-yl] (4S)-4-(2-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1Br.

What is the InChIKey of [(2R)-butan-2-yl] (4S)-4-(2-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The InChIKey is DREGCMXRRNUOIK-ZUOKHONESA-N. The full InChI is InChI=1S/C23H28BrNO3/c1-6-13(2)28-22(27)19-14(3)25-17-11-23(4,5)12-18(26)21(17)20(19)15-9-7-8-10-16(15)24/h7-10,13,20,25H,6,11-12H2,1-5H3/t13-,20-/m1/s1.

What are the key properties of [(2R)-butan-2-yl] (4S)-4-(2-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

[(2R)-butan-2-yl] (4S)-4-(2-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 446.39 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-butan-2-yl] (4S)-4-(2-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 1039476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).