tert-butyl (3R,4S)-3-[(3-benzoyl-5-bromophenyl)methyl-cyclopropylcarbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate

C34H38BrN3O5 — CID 66900125

About tert-butyl (3R,4S)-3-[(3-benzoyl-5-bromophenyl)methyl-cyclopropylcarbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate

tert-butyl (3R,4S)-3-[(3-benzoyl-5-bromophenyl)methyl-cyclopropylcarbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate (PubChem CID 66900125) has the molecular formula C34H38BrN3O5 and a molecular weight of 648.60 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[(3-benzoyl-5-bromophenyl)methyl-cyclopropylcarbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4S)-3-[(3-benzoyl-5-bromophenyl)methyl-cyclopropylcarbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate
• PubChem CID: 66900125
• Molecular Formula: C34H38BrN3O5
• Molecular Weight: 648.60 g/mol
• Exact Mass: 647.20
• IUPAC Name: tert-butyl (3R,4S)-3-[(3-benzoyl-5-bromophenyl)methyl-cyclopropylcarbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate
• SMILES: Cn1ccc([C@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)N(Cc2cc(Br)cc(C(=O)c3ccccc3)c2)C2CC2)cc1=O
• InChI: InChI=1S/C34H38BrN3O5/c1-34(2,3)43-33(42)37-15-13-28(24-12-14-36(4)30(39)19-24)29(21-37)32(41)38(27-10-11-27)20-22-16-25(18-26(35)17-22)31(40)23-8-6-5-7-9-23/h5-9,12,14,16-19,27-29H,10-11,13,15,20-21H2,1-4H3/t28-,29+/m1/s1
• InChIKey: RFMRESCQWTWKCA-WDYNHAJCSA-N
• XLogP: 5.91
• TPSA: 88.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.60
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[(3-benzoyl-5-bromophenyl)methyl-cyclopropylcarbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4S)-3-[(3-benzoyl-5-bromophenyl)methyl-cyclopropylcarbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate (CID 66900125) is tert-butyl (3R,4S)-3-[(3-benzoyl-5-bromophenyl)methyl-cyclopropylcarbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,4S)-3-[(3-benzoyl-5-bromophenyl)methyl-cyclopropylcarbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4S)-3-[(3-benzoyl-5-bromophenyl)methyl-cyclopropylcarbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate is Cn1ccc([C@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)N(Cc2cc(Br)cc(C(=O)c3ccccc3)c2)C2CC2)cc1=O.

What is the InChIKey of tert-butyl (3R,4S)-3-[(3-benzoyl-5-bromophenyl)methyl-cyclopropylcarbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate?

The InChIKey is RFMRESCQWTWKCA-WDYNHAJCSA-N. The full InChI is InChI=1S/C34H38BrN3O5/c1-34(2,3)43-33(42)37-15-13-28(24-12-14-36(4)30(39)19-24)29(21-37)32(41)38(27-10-11-27)20-22-16-25(18-26(35)17-22)31(40)23-8-6-5-7-9-23/h5-9,12,14,16-19,27-29H,10-11,13,15,20-21H2,1-4H3/t28-,29+/m1/s1.

What are the key properties of tert-butyl (3R,4S)-3-[(3-benzoyl-5-bromophenyl)methyl-cyclopropylcarbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate?

tert-butyl (3R,4S)-3-[(3-benzoyl-5-bromophenyl)methyl-cyclopropylcarbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate has a molecular weight of 648.60 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4S)-3-[(3-benzoyl-5-bromophenyl)methyl-cyclopropylcarbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate is sourced from PubChem (CID 66900125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).