cyclopentyl N-[(2S)-1-oxo-1-(3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)non-8-en-2-yl]carbamate;(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoic acid;2-oxa-5-azoniabicyclo[2.2.1]heptan-3-one;2,4,6-trimethylphenolate

C49H74N4O12 — CID 161399774

About cyclopentyl N-[(2S)-1-oxo-1-(3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)non-8-en-2-yl]carbamate;(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoic acid;2-oxa-5-azoniabicyclo[2.2.1]heptan-3-one;2,4,6-trimethylphenolate

cyclopentyl N-[(2S)-1-oxo-1-(3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)non-8-en-2-yl]carbamate;(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoic acid;2-oxa-5-azoniabicyclo[2.2.1]heptan-3-one;2,4,6-trimethylphenolate (PubChem CID 161399774) has the molecular formula C49H74N4O12 and a molecular weight of 911.15 g/mol. Its IUPAC name is cyclopentyl N-[(2S)-1-oxo-1-(3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)non-8-en-2-yl]carbamate;(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoic acid;2-oxa-5-azoniabicyclo[2.2.1]heptan-3-one;2,4,6-trimethylphenolate.

Molecular Properties

• Compound Name: cyclopentyl N-[(2S)-1-oxo-1-(3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)non-8-en-2-yl]carbamate;(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoic acid;2-oxa-5-azoniabicyclo[2.2.1]heptan-3-one;2,4,6-trimethylphenolate
• PubChem CID: 161399774
• Molecular Formula: C49H74N4O12
• Molecular Weight: 911.15 g/mol
• Exact Mass: 910.53
• IUPAC Name: cyclopentyl N-[(2S)-1-oxo-1-(3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)non-8-en-2-yl]carbamate;(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoic acid;2-oxa-5-azoniabicyclo[2.2.1]heptan-3-one;2,4,6-trimethylphenolate
• SMILES: C=CCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1CC2CC1C(=O)O2.C=CCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)O.Cc1cc(C)c([O-])c(C)c1.O=C1OC2C[NH2+]C1C2
• InChI: InChI=1S/C20H30N2O5.C15H25NO4.C9H12O.C5H7NO2/c1-2-3-4-5-6-11-16(21-20(25)27-14-9-7-8-10-14)18(23)22-13-15-12-17(22)19(24)26-15;1-2-3-4-5-6-11-13(14(17)18)16-15(19)20-12-9-7-8-10-12;1-6-4-7(2)9(10)8(3)5-6;7-5-4-1-3(8-5)2-6-4/h2,14-17H,1,3-13H2,(H,21,25);2,12-13H,1,3-11H2,(H,16,19)(H,17,18);4-5,10H,1-3H3;3-4,6H,1-2H2/t15?,16-,17?;13-;;/m00../s1
• InChIKey: VUBRFVLCUIRJNB-FYZILHOTSA-N
• XLogP: 5.86
• TPSA: 226.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.15
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(2S)-1-oxo-1-(3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)non-8-en-2-yl]carbamate;(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoic acid;2-oxa-5-azoniabicyclo[2.2.1]heptan-3-one;2,4,6-trimethylphenolate?

The IUPAC name of cyclopentyl N-[(2S)-1-oxo-1-(3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)non-8-en-2-yl]carbamate;(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoic acid;2-oxa-5-azoniabicyclo[2.2.1]heptan-3-one;2,4,6-trimethylphenolate (CID 161399774) is cyclopentyl N-[(2S)-1-oxo-1-(3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)non-8-en-2-yl]carbamate;(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoic acid;2-oxa-5-azoniabicyclo[2.2.1]heptan-3-one;2,4,6-trimethylphenolate.

What is the SMILES notation for cyclopentyl N-[(2S)-1-oxo-1-(3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)non-8-en-2-yl]carbamate;(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoic acid;2-oxa-5-azoniabicyclo[2.2.1]heptan-3-one;2,4,6-trimethylphenolate?

The canonical SMILES for cyclopentyl N-[(2S)-1-oxo-1-(3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)non-8-en-2-yl]carbamate;(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoic acid;2-oxa-5-azoniabicyclo[2.2.1]heptan-3-one;2,4,6-trimethylphenolate is C=CCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1CC2CC1C(=O)O2.C=CCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)O.Cc1cc(C)c([O-])c(C)c1.O=C1OC2C[NH2+]C1C2.

What is the InChIKey of cyclopentyl N-[(2S)-1-oxo-1-(3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)non-8-en-2-yl]carbamate;(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoic acid;2-oxa-5-azoniabicyclo[2.2.1]heptan-3-one;2,4,6-trimethylphenolate?

The InChIKey is VUBRFVLCUIRJNB-FYZILHOTSA-N. The full InChI is InChI=1S/C20H30N2O5.C15H25NO4.C9H12O.C5H7NO2/c1-2-3-4-5-6-11-16(21-20(25)27-14-9-7-8-10-14)18(23)22-13-15-12-17(22)19(24)26-15;1-2-3-4-5-6-11-13(14(17)18)16-15(19)20-12-9-7-8-10-12;1-6-4-7(2)9(10)8(3)5-6;7-5-4-1-3(8-5)2-6-4/h2,14-17H,1,3-13H2,(H,21,25);2,12-13H,1,3-11H2,(H,16,19)(H,17,18);4-5,10H,1-3H3;3-4,6H,1-2H2/t15?,16-,17?;13-;;/m00../s1.

What are the key properties of cyclopentyl N-[(2S)-1-oxo-1-(3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)non-8-en-2-yl]carbamate;(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoic acid;2-oxa-5-azoniabicyclo[2.2.1]heptan-3-one;2,4,6-trimethylphenolate?

cyclopentyl N-[(2S)-1-oxo-1-(3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)non-8-en-2-yl]carbamate;(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoic acid;2-oxa-5-azoniabicyclo[2.2.1]heptan-3-one;2,4,6-trimethylphenolate has a molecular weight of 911.15 g/mol, XLogP of 5.86, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(2S)-1-oxo-1-(3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)non-8-en-2-yl]carbamate;(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoic acid;2-oxa-5-azoniabicyclo[2.2.1]heptan-3-one;2,4,6-trimethylphenolate is sourced from PubChem (CID 161399774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).