tert-butyl (2S,4S)-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate

C26H32N2O9 — CID 58535055

IUPACtert-butyl (2S,4S)-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)CN1C(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C26H32N2O9/c1-6-17-13-26(17,23(31)35-7-2)14-21(29)20-12-19(15-27(20)24(32)37-25(3,4)5)36-22(30)16-8-10-18(11-9-16)28(33)34/h6,8-11,17,19-20H,1,7,12-15H2,2-5H3/t17-,19+,20+,26-/m1/s1
InChIKeyUOCOUIWJRZBICS-YMIBRCGYSA-N
MW516.55 g/mol
LogP3.84
Rot. Bonds9

About tert-butyl (2S,4S)-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate (PubChem CID 58535055) has the molecular formula C26H32N2O9 and a molecular weight of 516.55 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
PubChem CID58535055
Molecular FormulaC26H32N2O9
Molecular Weight516.55 g/mol
Exact Mass516.21
IUPAC Nametert-butyl (2S,4S)-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)CN1C(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C26H32N2O9/c1-6-17-13-26(17,23(31)35-7-2)14-21(29)20-12-19(15-27(20)24(32)37-25(3,4)5)36-22(30)16-8-10-18(11-9-16)28(33)34/h6,8-11,17,19-20H,1,7,12-15H2,2-5H3/t17-,19+,20+,26-/m1/s1
InChIKeyUOCOUIWJRZBICS-YMIBRCGYSA-N
XLogP3.84
TPSA142.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate (CID 58535055) is tert-butyl (2S,4S)-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)CN1C(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of tert-butyl (2S,4S)-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate?
The InChIKey is UOCOUIWJRZBICS-YMIBRCGYSA-N. The full InChI is InChI=1S/C26H32N2O9/c1-6-17-13-26(17,23(31)35-7-2)14-21(29)20-12-19(15-27(20)24(32)37-25(3,4)5)36-22(30)16-8-10-18(11-9-16)28(33)34/h6,8-11,17,19-20H,1,7,12-15H2,2-5H3/t17-,19+,20+,26-/m1/s1.
What are the key properties of tert-butyl (2S,4S)-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate has a molecular weight of 516.55 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 58535055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).