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)

C80H135N5O10 — CID 158734001

About 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)

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 158734001) has the molecular formula C80H135N5O10 and a molecular weight of 1326.98 g/mol. Its IUPAC name is 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: 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: 158734001
• Molecular Formula: C80H135N5O10
• Molecular Weight: 1326.98 g/mol
• Exact Mass: 1326.02
• IUPAC Name: 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
• InChI: InChI=1S/5C16H27NO2/c5*1-5-11-6-12-8-16(10-17,13(12)7-11)9-14(18)19-15(2,3)4/h5*7,12-13H,5-6,8-10,17H2,1-4H3/t2*12-,13-,16+;3*12-,13-,16-/m10110/s1
• InChIKey: ILLFDNYKWGGJFK-LRUFJNMXSA-N
• XLogP: 15.20
• TPSA: 261.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1326.98
LogP ≤ 5	15.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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 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 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 158734001) is 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 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 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.

What is the InChIKey of 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 ILLFDNYKWGGJFK-LRUFJNMXSA-N. The full InChI is InChI=1S/5C16H27NO2/c5*1-5-11-6-12-8-16(10-17,13(12)7-11)9-14(18)19-15(2,3)4/h5*7,12-13H,5-6,8-10,17H2,1-4H3/t2*12-,13-,16+;3*12-,13-,16-/m10110/s1.

What are the key properties of 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)?

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 1326.98 g/mol, XLogP of 15.20, 20 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 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 158734001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).