ditert-butyl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-4-ethoxy-2-hydroxy-4-oxobutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate

C25H42N2O8 — CID 142059096

IUPACditert-butyl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-4-ethoxy-2-hydroxy-4-oxobutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
SMILESC/C=C\[C@@H]1C[C@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@H]1[C@@H](NC(C)=O)[C@@H](O)CC(=O)OCC
InChIInChI=1S/C25H42N2O8/c1-10-12-16-13-17(22(31)34-24(4,5)6)27(23(32)35-25(7,8)9)21(16)20(26-15(3)28)18(29)14-19(30)33-11-2/h10,12,16-18,20-21,29H,11,13-14H2,1-9H3,(H,26,28)/b12-10-/t16-,17-,18+,20+,21-/m1/s1
InChIKeyLILQVQIONFWFHU-NDNGJVOWSA-N
MW498.62 g/mol
LogP2.72
Rot. Bonds8

About ditert-butyl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-4-ethoxy-2-hydroxy-4-oxobutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate

ditert-butyl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-4-ethoxy-2-hydroxy-4-oxobutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 142059096) has the molecular formula C25H42N2O8 and a molecular weight of 498.62 g/mol. Its IUPAC name is ditert-butyl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-4-ethoxy-2-hydroxy-4-oxobutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-4-ethoxy-2-hydroxy-4-oxobutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
PubChem CID142059096
Molecular FormulaC25H42N2O8
Molecular Weight498.62 g/mol
Exact Mass498.29
IUPAC Nameditert-butyl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-4-ethoxy-2-hydroxy-4-oxobutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
SMILESC/C=C\[C@@H]1C[C@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@H]1[C@@H](NC(C)=O)[C@@H](O)CC(=O)OCC
InChIInChI=1S/C25H42N2O8/c1-10-12-16-13-17(22(31)34-24(4,5)6)27(23(32)35-25(7,8)9)21(16)20(26-15(3)28)18(29)14-19(30)33-11-2/h10,12,16-18,20-21,29H,11,13-14H2,1-9H3,(H,26,28)/b12-10-/t16-,17-,18+,20+,21-/m1/s1
InChIKeyLILQVQIONFWFHU-NDNGJVOWSA-N
XLogP2.72
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-4-ethoxy-2-hydroxy-4-oxobutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-4-ethoxy-2-hydroxy-4-oxobutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate (CID 142059096) is ditert-butyl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-4-ethoxy-2-hydroxy-4-oxobutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-4-ethoxy-2-hydroxy-4-oxobutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-4-ethoxy-2-hydroxy-4-oxobutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate is C/C=C\[C@@H]1C[C@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@H]1[C@@H](NC(C)=O)[C@@H](O)CC(=O)OCC.
What is the InChIKey of ditert-butyl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-4-ethoxy-2-hydroxy-4-oxobutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is LILQVQIONFWFHU-NDNGJVOWSA-N. The full InChI is InChI=1S/C25H42N2O8/c1-10-12-16-13-17(22(31)34-24(4,5)6)27(23(32)35-25(7,8)9)21(16)20(26-15(3)28)18(29)14-19(30)33-11-2/h10,12,16-18,20-21,29H,11,13-14H2,1-9H3,(H,26,28)/b12-10-/t16-,17-,18+,20+,21-/m1/s1.
What are the key properties of ditert-butyl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-4-ethoxy-2-hydroxy-4-oxobutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate?
ditert-butyl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-4-ethoxy-2-hydroxy-4-oxobutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 498.62 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-4-ethoxy-2-hydroxy-4-oxobutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 142059096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).