tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carboxylate;molecular hydrogen

C28H39N3O7 — CID 142833799

About tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carboxylate;molecular hydrogen

tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carboxylate;molecular hydrogen (PubChem CID 142833799) has the molecular formula C28H39N3O7 and a molecular weight of 529.63 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carboxylate;molecular hydrogen.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carboxylate;molecular hydrogen
• PubChem CID: 142833799
• Molecular Formula: C28H39N3O7
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.28
• IUPAC Name: tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carboxylate;molecular hydrogen
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)OCC.[H][H].[H][H]
• InChI: InChI=1S/C28H35N3O7.2H2/c1-7-17-15-28(17,25(33)36-8-2)30-24(32)22-14-19(16-31(22)26(34)38-27(3,4)5)37-23-11-12-29-21-13-18(35-6)9-10-20(21)23;;/h7,9-13,17,19,22H,1,8,14-16H2,2-6H3,(H,30,32);2*1H/t17-,19-,22+,28-;;/m1../s1
• InChIKey: UCVPOFMSVPOHLF-HHROPXFNSA-N
• XLogP: 4.12
• TPSA: 116.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carboxylate;molecular hydrogen?

The IUPAC name of tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carboxylate;molecular hydrogen (CID 142833799) is tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carboxylate;molecular hydrogen.

What is the SMILES notation for tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carboxylate;molecular hydrogen?

The canonical SMILES for tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carboxylate;molecular hydrogen is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)OCC.[H][H].[H][H].

What is the InChIKey of tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carboxylate;molecular hydrogen?

The InChIKey is UCVPOFMSVPOHLF-HHROPXFNSA-N. The full InChI is InChI=1S/C28H35N3O7.2H2/c1-7-17-15-28(17,25(33)36-8-2)30-24(32)22-14-19(16-31(22)26(34)38-27(3,4)5)37-23-11-12-29-21-13-18(35-6)9-10-20(21)23;;/h7,9-13,17,19,22H,1,8,14-16H2,2-6H3,(H,30,32);2*1H/t17-,19-,22+,28-;;/m1../s1.

What are the key properties of tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carboxylate;molecular hydrogen?

tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carboxylate;molecular hydrogen has a molecular weight of 529.63 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carboxylate;molecular hydrogen is sourced from PubChem (CID 142833799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).