ditert-butyl (2R,4R,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-formylpyrrolidine-1,2-dicarboxylate

C20H33NO7 — CID 142058987

IUPACditert-butyl (2R,4R,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-formylpyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C[C@@H](C=O)[C@H](C2COC(C)(C)O2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H33NO7/c1-18(2,3)27-16(23)13-9-12(10-22)15(14-11-25-20(7,8)26-14)21(13)17(24)28-19(4,5)6/h10,12-15H,9,11H2,1-8H3/t12-,13+,14?,15+/m0/s1
InChIKeyRRJHDFDXJZAXDB-MCBWDKPDSA-N
MW399.48 g/mol
LogP2.67
Rot. Bonds3

About ditert-butyl (2R,4R,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-formylpyrrolidine-1,2-dicarboxylate

ditert-butyl (2R,4R,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-formylpyrrolidine-1,2-dicarboxylate (PubChem CID 142058987) has the molecular formula C20H33NO7 and a molecular weight of 399.48 g/mol. Its IUPAC name is ditert-butyl (2R,4R,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-formylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2R,4R,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-formylpyrrolidine-1,2-dicarboxylate
PubChem CID142058987
Molecular FormulaC20H33NO7
Molecular Weight399.48 g/mol
Exact Mass399.23
IUPAC Nameditert-butyl (2R,4R,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-formylpyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C[C@@H](C=O)[C@H](C2COC(C)(C)O2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H33NO7/c1-18(2,3)27-16(23)13-9-12(10-22)15(14-11-25-20(7,8)26-14)21(13)17(24)28-19(4,5)6/h10,12-15H,9,11H2,1-8H3/t12-,13+,14?,15+/m0/s1
InChIKeyRRJHDFDXJZAXDB-MCBWDKPDSA-N
XLogP2.67
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-formylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2R,4R,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-formylpyrrolidine-1,2-dicarboxylate (CID 142058987) is ditert-butyl (2R,4R,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-formylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2R,4R,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-formylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2R,4R,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-formylpyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)[C@H]1C[C@@H](C=O)[C@H](C2COC(C)(C)O2)N1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2R,4R,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-formylpyrrolidine-1,2-dicarboxylate?
The InChIKey is RRJHDFDXJZAXDB-MCBWDKPDSA-N. The full InChI is InChI=1S/C20H33NO7/c1-18(2,3)27-16(23)13-9-12(10-22)15(14-11-25-20(7,8)26-14)21(13)17(24)28-19(4,5)6/h10,12-15H,9,11H2,1-8H3/t12-,13+,14?,15+/m0/s1.
What are the key properties of ditert-butyl (2R,4R,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-formylpyrrolidine-1,2-dicarboxylate?
ditert-butyl (2R,4R,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-formylpyrrolidine-1,2-dicarboxylate has a molecular weight of 399.48 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2R,4R,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-formylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 142058987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).