ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-formylpyrrolidine-1,2-dicarboxylate

C22H38N2O6 — CID 11224075

IUPACditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-formylpyrrolidine-1,2-dicarboxylate
SMILESCC(=O)N[C@@H](CC(C)C)[C@H]1[C@H](C=O)C[C@H](C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H38N2O6/c1-13(2)10-16(23-14(3)26)18-15(12-25)11-17(19(27)29-21(4,5)6)24(18)20(28)30-22(7,8)9/h12-13,15-18H,10-11H2,1-9H3,(H,23,26)/t15-,16-,17+,18+/m0/s1
InChIKeySQEIHJAZWYPUCJ-WNRNVDISSA-N
MW426.55 g/mol
LogP3.07
Rot. Bonds6

About ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-formylpyrrolidine-1,2-dicarboxylate

ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-formylpyrrolidine-1,2-dicarboxylate (PubChem CID 11224075) has the molecular formula C22H38N2O6 and a molecular weight of 426.55 g/mol. Its IUPAC name is ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-formylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-formylpyrrolidine-1,2-dicarboxylate
PubChem CID11224075
Molecular FormulaC22H38N2O6
Molecular Weight426.55 g/mol
Exact Mass426.27
IUPAC Nameditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-formylpyrrolidine-1,2-dicarboxylate
SMILESCC(=O)N[C@@H](CC(C)C)[C@H]1[C@H](C=O)C[C@H](C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H38N2O6/c1-13(2)10-16(23-14(3)26)18-15(12-25)11-17(19(27)29-21(4,5)6)24(18)20(28)30-22(7,8)9/h12-13,15-18H,10-11H2,1-9H3,(H,23,26)/t15-,16-,17+,18+/m0/s1
InChIKeySQEIHJAZWYPUCJ-WNRNVDISSA-N
XLogP3.07
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-formylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-formylpyrrolidine-1,2-dicarboxylate (CID 11224075) is ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-formylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-formylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-formylpyrrolidine-1,2-dicarboxylate is CC(=O)N[C@@H](CC(C)C)[C@H]1[C@H](C=O)C[C@H](C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-formylpyrrolidine-1,2-dicarboxylate?
The InChIKey is SQEIHJAZWYPUCJ-WNRNVDISSA-N. The full InChI is InChI=1S/C22H38N2O6/c1-13(2)10-16(23-14(3)26)18-15(12-25)11-17(19(27)29-21(4,5)6)24(18)20(28)30-22(7,8)9/h12-13,15-18H,10-11H2,1-9H3,(H,23,26)/t15-,16-,17+,18+/m0/s1.
What are the key properties of ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-formylpyrrolidine-1,2-dicarboxylate?
ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-formylpyrrolidine-1,2-dicarboxylate has a molecular weight of 426.55 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-formylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11224075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).