1-O-tert-butyl 2-O-methyl (2S)-4,4-bis(but-3-enyl)-5-oxopyrrolidine-1,2-dicarboxylate

C19H29NO5 — CID 11291081

IUPAC1-O-tert-butyl 2-O-methyl (2S)-4,4-bis(but-3-enyl)-5-oxopyrrolidine-1,2-dicarboxylate
SMILESC=CCCC1(CCC=C)C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C19H29NO5/c1-7-9-11-19(12-10-8-2)13-14(15(21)24-6)20(16(19)22)17(23)25-18(3,4)5/h7-8,14H,1-2,9-13H2,3-6H3/t14-/m0/s1
InChIKeyCUFCNGQGHOYCSR-AWEZNQCLSA-N
MW351.44 g/mol
LogP3.61
Rot. Bonds7

About 1-O-tert-butyl 2-O-methyl (2S)-4,4-bis(but-3-enyl)-5-oxopyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S)-4,4-bis(but-3-enyl)-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 11291081) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-4,4-bis(but-3-enyl)-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-4,4-bis(but-3-enyl)-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID11291081
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-4,4-bis(but-3-enyl)-5-oxopyrrolidine-1,2-dicarboxylate
SMILESC=CCCC1(CCC=C)C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C19H29NO5/c1-7-9-11-19(12-10-8-2)13-14(15(21)24-6)20(16(19)22)17(23)25-18(3,4)5/h7-8,14H,1-2,9-13H2,3-6H3/t14-/m0/s1
InChIKeyCUFCNGQGHOYCSR-AWEZNQCLSA-N
XLogP3.61
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.61
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)-4,4-bis(but-3-enyl)-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4,4-bis(but-3-enyl)-5-oxopyrrolidine-1,2-dicarboxylate (CID 11291081) is 1-O-tert-butyl 2-O-methyl (2S)-4,4-bis(but-3-enyl)-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-4,4-bis(but-3-enyl)-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-4,4-bis(but-3-enyl)-5-oxopyrrolidine-1,2-dicarboxylate is C=CCCC1(CCC=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)-4,4-bis(but-3-enyl)-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is CUFCNGQGHOYCSR-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H29NO5/c1-7-9-11-19(12-10-8-2)13-14(15(21)24-6)20(16(19)22)17(23)25-18(3,4)5/h7-8,14H,1-2,9-13H2,3-6H3/t14-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-4,4-bis(but-3-enyl)-5-oxopyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-4,4-bis(but-3-enyl)-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 351.44 g/mol, XLogP of 3.61, 7 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)-4,4-bis(but-3-enyl)-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11291081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).