1-O-tert-butyl 2-O-methyl (2S)-4-[3,6-dihydro-2H-pyran-4-yl(hydroxy)methyl]-5-oxopyrrolidine-1,2-dicarboxylate

C17H25NO7 — CID 155757073

IUPAC1-O-tert-butyl 2-O-methyl (2S)-4-[3,6-dihydro-2H-pyran-4-yl(hydroxy)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(C(O)C2=CCOCC2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO7/c1-17(2,3)25-16(22)18-12(15(21)23-4)9-11(14(18)20)13(19)10-5-7-24-8-6-10/h5,11-13,19H,6-9H2,1-4H3/t11?,12-,13?/m0/s1
InChIKeyZKEDASTWMUBTRZ-CPCZMJQVSA-N
MW355.39 g/mol
LogP1.02
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2S)-4-[3,6-dihydro-2H-pyran-4-yl(hydroxy)methyl]-5-oxopyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S)-4-[3,6-dihydro-2H-pyran-4-yl(hydroxy)methyl]-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 155757073) has the molecular formula C17H25NO7 and a molecular weight of 355.39 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-4-[3,6-dihydro-2H-pyran-4-yl(hydroxy)methyl]-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-4-[3,6-dihydro-2H-pyran-4-yl(hydroxy)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID155757073
Molecular FormulaC17H25NO7
Molecular Weight355.39 g/mol
Exact Mass355.16
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-4-[3,6-dihydro-2H-pyran-4-yl(hydroxy)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(C(O)C2=CCOCC2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO7/c1-17(2,3)25-16(22)18-12(15(21)23-4)9-11(14(18)20)13(19)10-5-7-24-8-6-10/h5,11-13,19H,6-9H2,1-4H3/t11?,12-,13?/m0/s1
InChIKeyZKEDASTWMUBTRZ-CPCZMJQVSA-N
XLogP1.02
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-[3,6-dihydro-2H-pyran-4-yl(hydroxy)methyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-[3,6-dihydro-2H-pyran-4-yl(hydroxy)methyl]-5-oxopyrrolidine-1,2-dicarboxylate (CID 155757073) is 1-O-tert-butyl 2-O-methyl (2S)-4-[3,6-dihydro-2H-pyran-4-yl(hydroxy)methyl]-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-4-[3,6-dihydro-2H-pyran-4-yl(hydroxy)methyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-4-[3,6-dihydro-2H-pyran-4-yl(hydroxy)methyl]-5-oxopyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1CC(C(O)C2=CCOCC2)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-4-[3,6-dihydro-2H-pyran-4-yl(hydroxy)methyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is ZKEDASTWMUBTRZ-CPCZMJQVSA-N. The full InChI is InChI=1S/C17H25NO7/c1-17(2,3)25-16(22)18-12(15(21)23-4)9-11(14(18)20)13(19)10-5-7-24-8-6-10/h5,11-13,19H,6-9H2,1-4H3/t11?,12-,13?/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-4-[3,6-dihydro-2H-pyran-4-yl(hydroxy)methyl]-5-oxopyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-4-[3,6-dihydro-2H-pyran-4-yl(hydroxy)methyl]-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 355.39 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S)-4-[3,6-dihydro-2H-pyran-4-yl(hydroxy)methyl]-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 155757073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).