tert-butyl 4-[(2R)-10-acetyl-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate

C26H28BrClN2O3 — CID 59122677

About tert-butyl 4-[(2R)-10-acetyl-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate

tert-butyl 4-[(2R)-10-acetyl-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate (PubChem CID 59122677) has the molecular formula C26H28BrClN2O3 and a molecular weight of 531.88 g/mol. Its IUPAC name is tert-butyl 4-[(2R)-10-acetyl-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(2R)-10-acetyl-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
• PubChem CID: 59122677
• Molecular Formula: C26H28BrClN2O3
• Molecular Weight: 531.88 g/mol
• Exact Mass: 530.10
• IUPAC Name: tert-butyl 4-[(2R)-10-acetyl-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
• SMILES: CC(=O)C1=Cc2cc(Br)cnc2[C@H](C2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21
• InChI: InChI=1S/C26H28BrClN2O3/c1-15(31)21-12-17-11-18(27)14-29-24(17)23(20-6-5-19(28)13-22(20)21)16-7-9-30(10-8-16)25(32)33-26(2,3)4/h5-6,11-14,16,23H,7-10H2,1-4H3/t23-/m1/s1
• InChIKey: AYRSLWSDBLQHTP-HSZRJFAPSA-N
• XLogP: 6.72
• TPSA: 59.50 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.88
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2R)-10-acetyl-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(2R)-10-acetyl-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate (CID 59122677) is tert-butyl 4-[(2R)-10-acetyl-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(2R)-10-acetyl-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(2R)-10-acetyl-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate is CC(=O)C1=Cc2cc(Br)cnc2[C@H](C2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21.

What is the InChIKey of tert-butyl 4-[(2R)-10-acetyl-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate?

The InChIKey is AYRSLWSDBLQHTP-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H28BrClN2O3/c1-15(31)21-12-17-11-18(27)14-29-24(17)23(20-6-5-19(28)13-22(20)21)16-7-9-30(10-8-16)25(32)33-26(2,3)4/h5-6,11-14,16,23H,7-10H2,1-4H3/t23-/m1/s1.

What are the key properties of tert-butyl 4-[(2R)-10-acetyl-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate?

tert-butyl 4-[(2R)-10-acetyl-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate has a molecular weight of 531.88 g/mol, XLogP of 6.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(2R)-10-acetyl-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59122677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).