tert-butyl (2Z)-4-amino-2-[6-(4-bromophenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidine-1-carboxylate

C22H30BrN3O2 — CID 123931340

About tert-butyl (2Z)-4-amino-2-[6-(4-bromophenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidine-1-carboxylate

tert-butyl (2Z)-4-amino-2-[6-(4-bromophenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidine-1-carboxylate (PubChem CID 123931340) has the molecular formula C22H30BrN3O2 and a molecular weight of 448.41 g/mol. Its IUPAC name is tert-butyl (2Z)-4-amino-2-[6-(4-bromophenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2Z)-4-amino-2-[6-(4-bromophenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidine-1-carboxylate
• PubChem CID: 123931340
• Molecular Formula: C22H30BrN3O2
• Molecular Weight: 448.41 g/mol
• Exact Mass: 447.15
• IUPAC Name: tert-butyl (2Z)-4-amino-2-[6-(4-bromophenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidine-1-carboxylate
• SMILES: CC1CC(c2ccc(Br)cc2)=N/C(=C2/CC(N)CN2C(=O)OC(C)(C)C)C1C
• InChI: InChI=1S/C22H30BrN3O2/c1-13-10-18(15-6-8-16(23)9-7-15)25-20(14(13)2)19-11-17(24)12-26(19)21(27)28-22(3,4)5/h6-9,13-14,17H,10-12,24H2,1-5H3/b20-19-
• InChIKey: OQNHXLJUXJYXGZ-VXPUYCOJSA-N
• XLogP: 5.09
• TPSA: 67.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.41
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2Z)-4-amino-2-[6-(4-bromophenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2Z)-4-amino-2-[6-(4-bromophenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidine-1-carboxylate (CID 123931340) is tert-butyl (2Z)-4-amino-2-[6-(4-bromophenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2Z)-4-amino-2-[6-(4-bromophenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2Z)-4-amino-2-[6-(4-bromophenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidine-1-carboxylate is CC1CC(c2ccc(Br)cc2)=N/C(=C2/CC(N)CN2C(=O)OC(C)(C)C)C1C.

What is the InChIKey of tert-butyl (2Z)-4-amino-2-[6-(4-bromophenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidine-1-carboxylate?

The InChIKey is OQNHXLJUXJYXGZ-VXPUYCOJSA-N. The full InChI is InChI=1S/C22H30BrN3O2/c1-13-10-18(15-6-8-16(23)9-7-15)25-20(14(13)2)19-11-17(24)12-26(19)21(27)28-22(3,4)5/h6-9,13-14,17H,10-12,24H2,1-5H3/b20-19-.

What are the key properties of tert-butyl (2Z)-4-amino-2-[6-(4-bromophenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidine-1-carboxylate?

tert-butyl (2Z)-4-amino-2-[6-(4-bromophenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidine-1-carboxylate has a molecular weight of 448.41 g/mol, XLogP of 5.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2Z)-4-amino-2-[6-(4-bromophenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123931340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).