tert-butyl 2-[(4-tert-butylphenyl)-[2-(methylamino)-1-pyridin-3-ylprop-2-enyl]carbamoyl]-4-cyanopyrrolidine-1-carboxylate

C30H39N5O3 — CID 166799462

About tert-butyl 2-[(4-tert-butylphenyl)-[2-(methylamino)-1-pyridin-3-ylprop-2-enyl]carbamoyl]-4-cyanopyrrolidine-1-carboxylate

tert-butyl 2-[(4-tert-butylphenyl)-[2-(methylamino)-1-pyridin-3-ylprop-2-enyl]carbamoyl]-4-cyanopyrrolidine-1-carboxylate (PubChem CID 166799462) has the molecular formula C30H39N5O3 and a molecular weight of 517.67 g/mol. Its IUPAC name is tert-butyl 2-[(4-tert-butylphenyl)-[2-(methylamino)-1-pyridin-3-ylprop-2-enyl]carbamoyl]-4-cyanopyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[(4-tert-butylphenyl)-[2-(methylamino)-1-pyridin-3-ylprop-2-enyl]carbamoyl]-4-cyanopyrrolidine-1-carboxylate
• PubChem CID: 166799462
• Molecular Formula: C30H39N5O3
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.31
• IUPAC Name: tert-butyl 2-[(4-tert-butylphenyl)-[2-(methylamino)-1-pyridin-3-ylprop-2-enyl]carbamoyl]-4-cyanopyrrolidine-1-carboxylate
• SMILES: C=C(NC)C(c1cccnc1)N(C(=O)C1CC(C#N)CN1C(=O)OC(C)(C)C)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C30H39N5O3/c1-20(32-8)26(22-10-9-15-33-18-22)35(24-13-11-23(12-14-24)29(2,3)4)27(36)25-16-21(17-31)19-34(25)28(37)38-30(5,6)7/h9-15,18,21,25-26,32H,1,16,19H2,2-8H3
• InChIKey: HUXPVDASFSTMBC-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 98.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-tert-butylphenyl)-[2-(methylamino)-1-pyridin-3-ylprop-2-enyl]carbamoyl]-4-cyanopyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[(4-tert-butylphenyl)-[2-(methylamino)-1-pyridin-3-ylprop-2-enyl]carbamoyl]-4-cyanopyrrolidine-1-carboxylate (CID 166799462) is tert-butyl 2-[(4-tert-butylphenyl)-[2-(methylamino)-1-pyridin-3-ylprop-2-enyl]carbamoyl]-4-cyanopyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[(4-tert-butylphenyl)-[2-(methylamino)-1-pyridin-3-ylprop-2-enyl]carbamoyl]-4-cyanopyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[(4-tert-butylphenyl)-[2-(methylamino)-1-pyridin-3-ylprop-2-enyl]carbamoyl]-4-cyanopyrrolidine-1-carboxylate is C=C(NC)C(c1cccnc1)N(C(=O)C1CC(C#N)CN1C(=O)OC(C)(C)C)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of tert-butyl 2-[(4-tert-butylphenyl)-[2-(methylamino)-1-pyridin-3-ylprop-2-enyl]carbamoyl]-4-cyanopyrrolidine-1-carboxylate?

The InChIKey is HUXPVDASFSTMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O3/c1-20(32-8)26(22-10-9-15-33-18-22)35(24-13-11-23(12-14-24)29(2,3)4)27(36)25-16-21(17-31)19-34(25)28(37)38-30(5,6)7/h9-15,18,21,25-26,32H,1,16,19H2,2-8H3.

What are the key properties of tert-butyl 2-[(4-tert-butylphenyl)-[2-(methylamino)-1-pyridin-3-ylprop-2-enyl]carbamoyl]-4-cyanopyrrolidine-1-carboxylate?

tert-butyl 2-[(4-tert-butylphenyl)-[2-(methylamino)-1-pyridin-3-ylprop-2-enyl]carbamoyl]-4-cyanopyrrolidine-1-carboxylate has a molecular weight of 517.67 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(4-tert-butylphenyl)-[2-(methylamino)-1-pyridin-3-ylprop-2-enyl]carbamoyl]-4-cyanopyrrolidine-1-carboxylate is sourced from PubChem (CID 166799462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).