1-O-cyclobutyl 2-O-ethyl (2R,3S,4R,5R)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate

C22H30N2O6 — CID 140857357

IUPAC1-O-cyclobutyl 2-O-ethyl (2R,3S,4R,5R)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@H](C(C)(C)C)[C@@H]([N+](=O)[O-])[C@@H](c2ccccc2)N1C(=O)OC1CCC1
InChIInChI=1S/C22H30N2O6/c1-5-29-20(25)19-16(22(2,3)4)18(24(27)28)17(14-10-7-6-8-11-14)23(19)21(26)30-15-12-9-13-15/h6-8,10-11,15-19H,5,9,12-13H2,1-4H3/t16-,17-,18-,19-/m1/s1
InChIKeySMSOROFLAKXRMV-NCXUSEDFSA-N
MW418.49 g/mol
LogP3.97
Rot. Bonds5

About 1-O-cyclobutyl 2-O-ethyl (2R,3S,4R,5R)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate

1-O-cyclobutyl 2-O-ethyl (2R,3S,4R,5R)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate (PubChem CID 140857357) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is 1-O-cyclobutyl 2-O-ethyl (2R,3S,4R,5R)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-cyclobutyl 2-O-ethyl (2R,3S,4R,5R)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate
PubChem CID140857357
Molecular FormulaC22H30N2O6
Molecular Weight418.49 g/mol
Exact Mass418.21
IUPAC Name1-O-cyclobutyl 2-O-ethyl (2R,3S,4R,5R)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@H](C(C)(C)C)[C@@H]([N+](=O)[O-])[C@@H](c2ccccc2)N1C(=O)OC1CCC1
InChIInChI=1S/C22H30N2O6/c1-5-29-20(25)19-16(22(2,3)4)18(24(27)28)17(14-10-7-6-8-11-14)23(19)21(26)30-15-12-9-13-15/h6-8,10-11,15-19H,5,9,12-13H2,1-4H3/t16-,17-,18-,19-/m1/s1
InChIKeySMSOROFLAKXRMV-NCXUSEDFSA-N
XLogP3.97
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 1-O-cyclobutyl 2-O-ethyl (2R,3S,4R,5R)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-cyclobutyl 2-O-ethyl (2R,3S,4R,5R)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate (CID 140857357) is 1-O-cyclobutyl 2-O-ethyl (2R,3S,4R,5R)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-cyclobutyl 2-O-ethyl (2R,3S,4R,5R)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-cyclobutyl 2-O-ethyl (2R,3S,4R,5R)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@H]1[C@H](C(C)(C)C)[C@@H]([N+](=O)[O-])[C@@H](c2ccccc2)N1C(=O)OC1CCC1.
What is the InChIKey of 1-O-cyclobutyl 2-O-ethyl (2R,3S,4R,5R)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate?
The InChIKey is SMSOROFLAKXRMV-NCXUSEDFSA-N. The full InChI is InChI=1S/C22H30N2O6/c1-5-29-20(25)19-16(22(2,3)4)18(24(27)28)17(14-10-7-6-8-11-14)23(19)21(26)30-15-12-9-13-15/h6-8,10-11,15-19H,5,9,12-13H2,1-4H3/t16-,17-,18-,19-/m1/s1.
What are the key properties of 1-O-cyclobutyl 2-O-ethyl (2R,3S,4R,5R)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate?
1-O-cyclobutyl 2-O-ethyl (2R,3S,4R,5R)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate has a molecular weight of 418.49 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-cyclobutyl 2-O-ethyl (2R,3S,4R,5R)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 140857357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).