2-tert-butyl-2-(7-methoxy-7-oxohept-2-enyl)-3-oxopyrrolidine-1-carboxylic acid

C17H27NO5 — CID 66993882

IUPAC2-tert-butyl-2-(7-methoxy-7-oxohept-2-enyl)-3-oxopyrrolidine-1-carboxylic acid
SMILESCOC(=O)CCCC=CCC1(C(C)(C)C)C(=O)CCN1C(=O)O
InChIInChI=1S/C17H27NO5/c1-16(2,3)17(13(19)10-12-18(17)15(21)22)11-8-6-5-7-9-14(20)23-4/h6,8H,5,7,9-12H2,1-4H3,(H,21,22)
InChIKeyFWQAKMFQOAATQS-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.01
Rot. Bonds6

About 2-tert-butyl-2-(7-methoxy-7-oxohept-2-enyl)-3-oxopyrrolidine-1-carboxylic acid

2-tert-butyl-2-(7-methoxy-7-oxohept-2-enyl)-3-oxopyrrolidine-1-carboxylic acid (PubChem CID 66993882) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-tert-butyl-2-(7-methoxy-7-oxohept-2-enyl)-3-oxopyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-2-(7-methoxy-7-oxohept-2-enyl)-3-oxopyrrolidine-1-carboxylic acid
PubChem CID66993882
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Name2-tert-butyl-2-(7-methoxy-7-oxohept-2-enyl)-3-oxopyrrolidine-1-carboxylic acid
SMILESCOC(=O)CCCC=CCC1(C(C)(C)C)C(=O)CCN1C(=O)O
InChIInChI=1S/C17H27NO5/c1-16(2,3)17(13(19)10-12-18(17)15(21)22)11-8-6-5-7-9-14(20)23-4/h6,8H,5,7,9-12H2,1-4H3,(H,21,22)
InChIKeyFWQAKMFQOAATQS-UHFFFAOYSA-N
XLogP3.01
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-(7-methoxy-7-oxohept-2-enyl)-3-oxopyrrolidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-2-(7-methoxy-7-oxohept-2-enyl)-3-oxopyrrolidine-1-carboxylic acid (CID 66993882) is 2-tert-butyl-2-(7-methoxy-7-oxohept-2-enyl)-3-oxopyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-2-(7-methoxy-7-oxohept-2-enyl)-3-oxopyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-2-(7-methoxy-7-oxohept-2-enyl)-3-oxopyrrolidine-1-carboxylic acid is COC(=O)CCCC=CCC1(C(C)(C)C)C(=O)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-2-(7-methoxy-7-oxohept-2-enyl)-3-oxopyrrolidine-1-carboxylic acid?
The InChIKey is FWQAKMFQOAATQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO5/c1-16(2,3)17(13(19)10-12-18(17)15(21)22)11-8-6-5-7-9-14(20)23-4/h6,8H,5,7,9-12H2,1-4H3,(H,21,22).
What are the key properties of 2-tert-butyl-2-(7-methoxy-7-oxohept-2-enyl)-3-oxopyrrolidine-1-carboxylic acid?
2-tert-butyl-2-(7-methoxy-7-oxohept-2-enyl)-3-oxopyrrolidine-1-carboxylic acid has a molecular weight of 325.41 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-(7-methoxy-7-oxohept-2-enyl)-3-oxopyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66993882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).