trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4S)-4-[2-(4-nitrophenyl)-2-oxoethyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate

C21H25N3O6 — CID 143731958

About trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4S)-4-[2-(4-nitrophenyl)-2-oxoethyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate

trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4S)-4-[2-(4-nitrophenyl)-2-oxoethyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate (PubChem CID 143731958) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4S)-4-[2-(4-nitrophenyl)-2-oxoethyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4S)-4-[2-(4-nitrophenyl)-2-oxoethyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
• PubChem CID: 143731958
• Molecular Formula: C21H25N3O6
• Molecular Weight: 415.45 g/mol
• Exact Mass: 415.17
• IUPAC Name: trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4S)-4-[2-(4-nitrophenyl)-2-oxoethyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](CC(=O)c2ccc([N+](=O)[O-])cc2)CN1)C(=O)OCC
• InChI: InChI=1S/C21H25N3O6/c1-3-15-11-21(15,20(27)30-4-2)23-19(26)17-9-13(12-22-17)10-18(25)14-5-7-16(8-6-14)24(28)29/h3,5-8,13,15,17,22H,1,4,9-12H2,2H3,(H,23,26)/t13-,15+,17-,21+/m0/s1
• InChIKey: XRZKXINCCYLZHB-DFIRMOIBSA-N
• XLogP: 1.77
• TPSA: 127.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.45
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4S)-4-[2-(4-nitrophenyl)-2-oxoethyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

The IUPAC name of trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4S)-4-[2-(4-nitrophenyl)-2-oxoethyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate (CID 143731958) is trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4S)-4-[2-(4-nitrophenyl)-2-oxoethyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate.

What is the SMILES notation for trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4S)-4-[2-(4-nitrophenyl)-2-oxoethyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

The canonical SMILES for trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4S)-4-[2-(4-nitrophenyl)-2-oxoethyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](CC(=O)c2ccc([N+](=O)[O-])cc2)CN1)C(=O)OCC.

What is the InChIKey of trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4S)-4-[2-(4-nitrophenyl)-2-oxoethyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

The InChIKey is XRZKXINCCYLZHB-DFIRMOIBSA-N. The full InChI is InChI=1S/C21H25N3O6/c1-3-15-11-21(15,20(27)30-4-2)23-19(26)17-9-13(12-22-17)10-18(25)14-5-7-16(8-6-14)24(28)29/h3,5-8,13,15,17,22H,1,4,9-12H2,2H3,(H,23,26)/t13-,15+,17-,21+/m0/s1.

What are the key properties of trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4S)-4-[2-(4-nitrophenyl)-2-oxoethyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4S)-4-[2-(4-nitrophenyl)-2-oxoethyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate has a molecular weight of 415.45 g/mol, XLogP of 1.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4S)-4-[2-(4-nitrophenyl)-2-oxoethyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 143731958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).