1-O-tert-butyl 2-O-methyl (2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate

C17H25NO5 — CID 11472761

IUPAC1-O-tert-butyl 2-O-methyl (2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate
SMILESC=CCC1(CC=C)C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C17H25NO5/c1-7-9-17(10-8-2)11-12(13(19)22-6)18(14(17)20)15(21)23-16(3,4)5/h7-8,12H,1-2,9-11H2,3-6H3/t12-/m0/s1
InChIKeyCKUXIHPTVUODNK-LBPRGKRZSA-N
MW323.39 g/mol
LogP2.83
Rot. Bonds5

About 1-O-tert-butyl 2-O-methyl (2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 11472761) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate
PubChem CID11472761
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate
SMILESC=CCC1(CC=C)C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C17H25NO5/c1-7-9-17(10-8-2)11-12(13(19)22-6)18(14(17)20)15(21)23-16(3,4)5/h7-8,12H,1-2,9-11H2,3-6H3/t12-/m0/s1
InChIKeyCKUXIHPTVUODNK-LBPRGKRZSA-N
XLogP2.83
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate (CID 11472761) is 1-O-tert-butyl 2-O-methyl (2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate is C=CCC1(CC=C)C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is CKUXIHPTVUODNK-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H25NO5/c1-7-9-17(10-8-2)11-12(13(19)22-6)18(14(17)20)15(21)23-16(3,4)5/h7-8,12H,1-2,9-11H2,3-6H3/t12-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 323.39 g/mol, XLogP of 2.83, 5 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 (2S)-5-oxo-4,4-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11472761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).