trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(fluoren-9-ylideneamino)oxy-1-[(2S)-6-oxopiperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

C30H30N4O6 — CID 25115444

About trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(fluoren-9-ylideneamino)oxy-1-[(2S)-6-oxopiperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(fluoren-9-ylideneamino)oxy-1-[(2S)-6-oxopiperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 25115444) has the molecular formula C30H30N4O6 and a molecular weight of 542.59 g/mol. Its IUPAC name is trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(fluoren-9-ylideneamino)oxy-1-[(2S)-6-oxopiperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(fluoren-9-ylideneamino)oxy-1-[(2S)-6-oxopiperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
• PubChem CID: 25115444
• Molecular Formula: C30H30N4O6
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.22
• IUPAC Name: trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(fluoren-9-ylideneamino)oxy-1-[(2S)-6-oxopiperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](ON=C2c3ccccc3-c3ccccc32)CN1C(=O)[C@@H]1CCCC(=O)N1)C(=O)O
• InChI: InChI=1S/C30H30N4O6/c1-2-17-15-30(17,29(38)39)32-27(36)24-14-18(16-34(24)28(37)23-12-7-13-25(35)31-23)40-33-26-21-10-5-3-8-19(21)20-9-4-6-11-22(20)26/h2-6,8-11,17-18,23-24H,1,7,12-16H2,(H,31,35)(H,32,36)(H,38,39)/t17-,18-,23+,24+,30-/m1/s1
• InChIKey: WFIDFGHELPNVPD-JHEVTHRJSA-N
• XLogP: 2.22
• TPSA: 137.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(fluoren-9-ylideneamino)oxy-1-[(2S)-6-oxopiperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(fluoren-9-ylideneamino)oxy-1-[(2S)-6-oxopiperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 25115444) is trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(fluoren-9-ylideneamino)oxy-1-[(2S)-6-oxopiperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(fluoren-9-ylideneamino)oxy-1-[(2S)-6-oxopiperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(fluoren-9-ylideneamino)oxy-1-[(2S)-6-oxopiperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](ON=C2c3ccccc3-c3ccccc32)CN1C(=O)[C@@H]1CCCC(=O)N1)C(=O)O.

What is the InChIKey of trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(fluoren-9-ylideneamino)oxy-1-[(2S)-6-oxopiperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The InChIKey is WFIDFGHELPNVPD-JHEVTHRJSA-N. The full InChI is InChI=1S/C30H30N4O6/c1-2-17-15-30(17,29(38)39)32-27(36)24-14-18(16-34(24)28(37)23-12-7-13-25(35)31-23)40-33-26-21-10-5-3-8-19(21)20-9-4-6-11-22(20)26/h2-6,8-11,17-18,23-24H,1,7,12-16H2,(H,31,35)(H,32,36)(H,38,39)/t17-,18-,23+,24+,30-/m1/s1.

What are the key properties of trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(fluoren-9-ylideneamino)oxy-1-[(2S)-6-oxopiperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(fluoren-9-ylideneamino)oxy-1-[(2S)-6-oxopiperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 542.59 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(fluoren-9-ylideneamino)oxy-1-[(2S)-6-oxopiperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 25115444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).