tert-butyl (2S)-2-[[(2S)-3-(4-but-3-enoxyphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C30H38N2O6 — CID 167346789

About tert-butyl (2S)-2-[[(2S)-3-(4-but-3-enoxyphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(2S)-3-(4-but-3-enoxyphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 167346789) has the molecular formula C30H38N2O6 and a molecular weight of 522.64 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-3-(4-but-3-enoxyphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(2S)-3-(4-but-3-enoxyphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 167346789
• Molecular Formula: C30H38N2O6
• Molecular Weight: 522.64 g/mol
• Exact Mass: 522.27
• IUPAC Name: tert-butyl (2S)-2-[[(2S)-3-(4-but-3-enoxyphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: C=CCCOc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)C(=O)OCc2ccccc2)cc1
• InChI: InChI=1S/C30H38N2O6/c1-5-6-19-36-24-16-14-22(15-17-24)20-25(28(34)37-21-23-11-8-7-9-12-23)31-27(33)26-13-10-18-32(26)29(35)38-30(2,3)4/h5,7-9,11-12,14-17,25-26H,1,6,10,13,18-21H2,2-4H3,(H,31,33)/t25-,26-/m0/s1
• InChIKey: CXAFXYFNTIKURZ-UIOOFZCWSA-N
• XLogP: 4.81
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.64
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-3-(4-but-3-enoxyphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[(2S)-3-(4-but-3-enoxyphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 167346789) is tert-butyl (2S)-2-[[(2S)-3-(4-but-3-enoxyphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-3-(4-but-3-enoxyphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[(2S)-3-(4-but-3-enoxyphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is C=CCCOc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)C(=O)OCc2ccccc2)cc1.

What is the InChIKey of tert-butyl (2S)-2-[[(2S)-3-(4-but-3-enoxyphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is CXAFXYFNTIKURZ-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H38N2O6/c1-5-6-19-36-24-16-14-22(15-17-24)20-25(28(34)37-21-23-11-8-7-9-12-23)31-27(33)26-13-10-18-32(26)29(35)38-30(2,3)4/h5,7-9,11-12,14-17,25-26H,1,6,10,13,18-21H2,2-4H3,(H,31,33)/t25-,26-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[(2S)-3-(4-but-3-enoxyphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[[(2S)-3-(4-but-3-enoxyphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 522.64 g/mol, XLogP of 4.81, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(2S)-3-(4-but-3-enoxyphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 167346789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).