bis(tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate);tert-butyl 2-[(1S,5R,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;tert-butyl 2-[(1R,5S,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;bis(tert-butyl 2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate)

C96H162N6O12 — CID 159081671

About bis(tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate);tert-butyl 2-[(1S,5R,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;tert-butyl 2-[(1R,5S,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;bis(tert-butyl 2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate)

bis(tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate);tert-butyl 2-[(1S,5R,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;tert-butyl 2-[(1R,5S,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;bis(tert-butyl 2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate) (PubChem CID 159081671) has the molecular formula C96H162N6O12 and a molecular weight of 1592.38 g/mol. Its IUPAC name is bis(tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate);tert-butyl 2-[(1S,5R,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;tert-butyl 2-[(1R,5S,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;bis(tert-butyl 2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate).

Molecular Properties

• Compound Name: bis(tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate);tert-butyl 2-[(1S,5R,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;tert-butyl 2-[(1R,5S,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;bis(tert-butyl 2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate)
• PubChem CID: 159081671
• Molecular Formula: C96H162N6O12
• Molecular Weight: 1592.38 g/mol
• Exact Mass: 1591.23
• IUPAC Name: bis(tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate);tert-butyl 2-[(1S,5R,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;tert-butyl 2-[(1R,5S,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;bis(tert-butyl 2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate)
• SMILES: CCC1=C[C@@H]2[C@H](C1)C[C@@]2(CN)CC(=O)OC(C)(C)C.CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)OC(C)(C)C.CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)OC(C)(C)C.CCC1=C[C@H]2[C@@H](C1)C[C@@]2(CN)CC(=O)OC(C)(C)C.CCC1=C[C@H]2[C@@H](C1)C[C@@]2(CN)CC(=O)OC(C)(C)C.CCC1=C[C@H]2[C@@H](C1)C[C@]2(CN)CC(=O)OC(C)(C)C
• InChI: InChI=1S/6C16H27NO2/c6*1-5-11-6-12-8-16(10-17,13(12)7-11)9-14(18)19-15(2,3)4/h6*7,12-13H,5-6,8-10,17H2,1-4H3/t2*12-,13-,16+;4*12-,13-,16-/m101100/s1
• InChIKey: KAXZTJPCLAGKLI-HGVSINIFSA-N
• XLogP: 18.24
• TPSA: 313.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1592.38
LogP ≤ 5	18.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate);tert-butyl 2-[(1S,5R,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;tert-butyl 2-[(1R,5S,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;bis(tert-butyl 2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate)?

The IUPAC name of bis(tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate);tert-butyl 2-[(1S,5R,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;tert-butyl 2-[(1R,5S,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;bis(tert-butyl 2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate) (CID 159081671) is bis(tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate);tert-butyl 2-[(1S,5R,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;tert-butyl 2-[(1R,5S,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;bis(tert-butyl 2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate).

What is the SMILES notation for bis(tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate);tert-butyl 2-[(1S,5R,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;tert-butyl 2-[(1R,5S,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;bis(tert-butyl 2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate)?

The canonical SMILES for bis(tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate);tert-butyl 2-[(1S,5R,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;tert-butyl 2-[(1R,5S,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;bis(tert-butyl 2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate) is CCC1=C[C@@H]2[C@H](C1)C[C@@]2(CN)CC(=O)OC(C)(C)C.CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)OC(C)(C)C.CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)OC(C)(C)C.CCC1=C[C@H]2[C@@H](C1)C[C@@]2(CN)CC(=O)OC(C)(C)C.CCC1=C[C@H]2[C@@H](C1)C[C@@]2(CN)CC(=O)OC(C)(C)C.CCC1=C[C@H]2[C@@H](C1)C[C@]2(CN)CC(=O)OC(C)(C)C.

What is the InChIKey of bis(tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate);tert-butyl 2-[(1S,5R,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;tert-butyl 2-[(1R,5S,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;bis(tert-butyl 2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate)?

The InChIKey is KAXZTJPCLAGKLI-HGVSINIFSA-N. The full InChI is InChI=1S/6C16H27NO2/c6*1-5-11-6-12-8-16(10-17,13(12)7-11)9-14(18)19-15(2,3)4/h6*7,12-13H,5-6,8-10,17H2,1-4H3/t2*12-,13-,16+;4*12-,13-,16-/m101100/s1.

What are the key properties of bis(tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate);tert-butyl 2-[(1S,5R,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;tert-butyl 2-[(1R,5S,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;bis(tert-butyl 2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate)?

bis(tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate);tert-butyl 2-[(1S,5R,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;tert-butyl 2-[(1R,5S,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;bis(tert-butyl 2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate) has a molecular weight of 1592.38 g/mol, XLogP of 18.24, 24 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis(tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate);tert-butyl 2-[(1S,5R,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;tert-butyl 2-[(1R,5S,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;bis(tert-butyl 2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate) is sourced from PubChem (CID 159081671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).