1-O-tert-butyl 2-O-methyl 4-(4-oxopent-2-enyl)pyrrolidine-1,2-dicarboxylate

C16H25NO5 — CID 69471189

IUPAC1-O-tert-butyl 2-O-methyl 4-(4-oxopent-2-enyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(CC=CC(C)=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO5/c1-11(18)7-6-8-12-9-13(14(19)21-5)17(10-12)15(20)22-16(2,3)4/h6-7,12-13H,8-10H2,1-5H3
InChIKeyHSIXPWRTMFOGSZ-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.32
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl 4-(4-oxopent-2-enyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-(4-oxopent-2-enyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 69471189) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-(4-oxopent-2-enyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-(4-oxopent-2-enyl)pyrrolidine-1,2-dicarboxylate
PubChem CID69471189
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC Name1-O-tert-butyl 2-O-methyl 4-(4-oxopent-2-enyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(CC=CC(C)=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO5/c1-11(18)7-6-8-12-9-13(14(19)21-5)17(10-12)15(20)22-16(2,3)4/h6-7,12-13H,8-10H2,1-5H3
InChIKeyHSIXPWRTMFOGSZ-UHFFFAOYSA-N
XLogP2.32
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-(4-oxopent-2-enyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-(4-oxopent-2-enyl)pyrrolidine-1,2-dicarboxylate (CID 69471189) is 1-O-tert-butyl 2-O-methyl 4-(4-oxopent-2-enyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-(4-oxopent-2-enyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-(4-oxopent-2-enyl)pyrrolidine-1,2-dicarboxylate is COC(=O)C1CC(CC=CC(C)=O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-(4-oxopent-2-enyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is HSIXPWRTMFOGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO5/c1-11(18)7-6-8-12-9-13(14(19)21-5)17(10-12)15(20)22-16(2,3)4/h6-7,12-13H,8-10H2,1-5H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-(4-oxopent-2-enyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-(4-oxopent-2-enyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 311.38 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 4-(4-oxopent-2-enyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 69471189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).