ditert-butyl (2R,4R,5R)-4-(acetyloxymethyl)-5-[(1R)-1,2-dihydroxyethyl]pyrrolidine-1,2-dicarboxylate

C19H33NO8 — CID 142059142

IUPACditert-butyl (2R,4R,5R)-4-(acetyloxymethyl)-5-[(1R)-1,2-dihydroxyethyl]pyrrolidine-1,2-dicarboxylate
SMILESCC(=O)OC[C@@H]1C[C@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@H]1[C@@H](O)CO
InChIInChI=1S/C19H33NO8/c1-11(22)26-10-12-8-13(16(24)27-18(2,3)4)20(15(12)14(23)9-21)17(25)28-19(5,6)7/h12-15,21,23H,8-10H2,1-7H3/t12-,13+,14-,15+/m0/s1
InChIKeyMFUOFHNMFSSHQM-LJISPDSOSA-N
MW403.47 g/mol
LogP1.24
Rot. Bonds5

About ditert-butyl (2R,4R,5R)-4-(acetyloxymethyl)-5-[(1R)-1,2-dihydroxyethyl]pyrrolidine-1,2-dicarboxylate

ditert-butyl (2R,4R,5R)-4-(acetyloxymethyl)-5-[(1R)-1,2-dihydroxyethyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 142059142) has the molecular formula C19H33NO8 and a molecular weight of 403.47 g/mol. Its IUPAC name is ditert-butyl (2R,4R,5R)-4-(acetyloxymethyl)-5-[(1R)-1,2-dihydroxyethyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2R,4R,5R)-4-(acetyloxymethyl)-5-[(1R)-1,2-dihydroxyethyl]pyrrolidine-1,2-dicarboxylate
PubChem CID142059142
Molecular FormulaC19H33NO8
Molecular Weight403.47 g/mol
Exact Mass403.22
IUPAC Nameditert-butyl (2R,4R,5R)-4-(acetyloxymethyl)-5-[(1R)-1,2-dihydroxyethyl]pyrrolidine-1,2-dicarboxylate
SMILESCC(=O)OC[C@@H]1C[C@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@H]1[C@@H](O)CO
InChIInChI=1S/C19H33NO8/c1-11(22)26-10-12-8-13(16(24)27-18(2,3)4)20(15(12)14(23)9-21)17(25)28-19(5,6)7/h12-15,21,23H,8-10H2,1-7H3/t12-,13+,14-,15+/m0/s1
InChIKeyMFUOFHNMFSSHQM-LJISPDSOSA-N
XLogP1.24
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R,4R,5R)-4-(acetyloxymethyl)-5-[(1R)-1,2-dihydroxyethyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2R,4R,5R)-4-(acetyloxymethyl)-5-[(1R)-1,2-dihydroxyethyl]pyrrolidine-1,2-dicarboxylate (CID 142059142) is ditert-butyl (2R,4R,5R)-4-(acetyloxymethyl)-5-[(1R)-1,2-dihydroxyethyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2R,4R,5R)-4-(acetyloxymethyl)-5-[(1R)-1,2-dihydroxyethyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2R,4R,5R)-4-(acetyloxymethyl)-5-[(1R)-1,2-dihydroxyethyl]pyrrolidine-1,2-dicarboxylate is CC(=O)OC[C@@H]1C[C@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@H]1[C@@H](O)CO.
What is the InChIKey of ditert-butyl (2R,4R,5R)-4-(acetyloxymethyl)-5-[(1R)-1,2-dihydroxyethyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is MFUOFHNMFSSHQM-LJISPDSOSA-N. The full InChI is InChI=1S/C19H33NO8/c1-11(22)26-10-12-8-13(16(24)27-18(2,3)4)20(15(12)14(23)9-21)17(25)28-19(5,6)7/h12-15,21,23H,8-10H2,1-7H3/t12-,13+,14-,15+/m0/s1.
What are the key properties of ditert-butyl (2R,4R,5R)-4-(acetyloxymethyl)-5-[(1R)-1,2-dihydroxyethyl]pyrrolidine-1,2-dicarboxylate?
ditert-butyl (2R,4R,5R)-4-(acetyloxymethyl)-5-[(1R)-1,2-dihydroxyethyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 403.47 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2R,4R,5R)-4-(acetyloxymethyl)-5-[(1R)-1,2-dihydroxyethyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 142059142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).