piperidin-4-yl (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate

C21H26BrN3O3 — CID 87945654

About piperidin-4-yl (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate

piperidin-4-yl (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate (PubChem CID 87945654) has the molecular formula C21H26BrN3O3 and a molecular weight of 448.36 g/mol. Its IUPAC name is piperidin-4-yl (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate.

Molecular Properties

• Compound Name: piperidin-4-yl (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate
• PubChem CID: 87945654
• Molecular Formula: C21H26BrN3O3
• Molecular Weight: 448.36 g/mol
• Exact Mass: 447.12
• IUPAC Name: piperidin-4-yl (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate
• SMILES: O=C(OC1CCNCC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)nc2)[C@@H]2CC[C@H]1C21CC1
• InChI: InChI=1S/C21H26BrN3O3/c22-16-4-1-12(11-24-16)25-19(26)17-14-2-3-15(21(14)7-8-21)18(17)20(27)28-13-5-9-23-10-6-13/h1,4,11,13-15,17-18,23H,2-3,5-10H2,(H,25,26)/t14-,15+,17+,18+/m0/s1
• InChIKey: DVTZFRDMSCOACP-BURFUSLBSA-N
• XLogP: 3.13
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.36
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of piperidin-4-yl (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate?

The IUPAC name of piperidin-4-yl (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate (CID 87945654) is piperidin-4-yl (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate.

What is the SMILES notation for piperidin-4-yl (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate?

The canonical SMILES for piperidin-4-yl (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate is O=C(OC1CCNCC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)nc2)[C@@H]2CC[C@H]1C21CC1.

What is the InChIKey of piperidin-4-yl (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate?

The InChIKey is DVTZFRDMSCOACP-BURFUSLBSA-N. The full InChI is InChI=1S/C21H26BrN3O3/c22-16-4-1-12(11-24-16)25-19(26)17-14-2-3-15(21(14)7-8-21)18(17)20(27)28-13-5-9-23-10-6-13/h1,4,11,13-15,17-18,23H,2-3,5-10H2,(H,25,26)/t14-,15+,17+,18+/m0/s1.

What are the key properties of piperidin-4-yl (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate?

piperidin-4-yl (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate has a molecular weight of 448.36 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for piperidin-4-yl (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate is sourced from PubChem (CID 87945654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).