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

C24H38N2O6 — CID 57245934

IUPACditert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-2-ynoylpyrrolidine-1,2-dicarboxylate
SMILESC#CC(=O)[C@@H]1CC(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@H]1[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C24H38N2O6/c1-11-19(28)16-13-18(21(29)31-23(5,6)7)26(22(30)32-24(8,9)10)20(16)17(12-14(2)3)25-15(4)27/h1,14,16-18,20H,12-13H2,2-10H3,(H,25,27)/t16-,17-,18?,20+/m0/s1
InChIKeyVLSARYZPKIRCRP-DCAMYXFASA-N
MW450.58 g/mol
LogP3.08
Rot. Bonds6

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

ditert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-2-ynoylpyrrolidine-1,2-dicarboxylate (PubChem CID 57245934) has the molecular formula C24H38N2O6 and a molecular weight of 450.58 g/mol. Its IUPAC name is ditert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-2-ynoylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-2-ynoylpyrrolidine-1,2-dicarboxylate
PubChem CID57245934
Molecular FormulaC24H38N2O6
Molecular Weight450.58 g/mol
Exact Mass450.27
IUPAC Nameditert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-2-ynoylpyrrolidine-1,2-dicarboxylate
SMILESC#CC(=O)[C@@H]1CC(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@H]1[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C24H38N2O6/c1-11-19(28)16-13-18(21(29)31-23(5,6)7)26(22(30)32-24(8,9)10)20(16)17(12-14(2)3)25-15(4)27/h1,14,16-18,20H,12-13H2,2-10H3,(H,25,27)/t16-,17-,18?,20+/m0/s1
InChIKeyVLSARYZPKIRCRP-DCAMYXFASA-N
XLogP3.08
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-2-ynoylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-2-ynoylpyrrolidine-1,2-dicarboxylate (CID 57245934) is ditert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-2-ynoylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-2-ynoylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-2-ynoylpyrrolidine-1,2-dicarboxylate is C#CC(=O)[C@@H]1CC(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@H]1[C@H](CC(C)C)NC(C)=O.
What is the InChIKey of ditert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-2-ynoylpyrrolidine-1,2-dicarboxylate?
The InChIKey is VLSARYZPKIRCRP-DCAMYXFASA-N. The full InChI is InChI=1S/C24H38N2O6/c1-11-19(28)16-13-18(21(29)31-23(5,6)7)26(22(30)32-24(8,9)10)20(16)17(12-14(2)3)25-15(4)27/h1,14,16-18,20H,12-13H2,2-10H3,(H,25,27)/t16-,17-,18?,20+/m0/s1.
What are the key properties of ditert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-2-ynoylpyrrolidine-1,2-dicarboxylate?
ditert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-2-ynoylpyrrolidine-1,2-dicarboxylate has a molecular weight of 450.58 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-2-ynoylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 57245934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).