1-[tert-butyl(prop-2-enyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid

C16H28N2O3 — CID 106978528

IUPAC1-[tert-butyl(prop-2-enyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid
SMILESC=CCN(C(=O)N1CCCC1(CCC)C(=O)O)C(C)(C)C
InChIInChI=1S/C16H28N2O3/c1-6-9-16(13(19)20)10-8-12-18(16)14(21)17(11-7-2)15(3,4)5/h7H,2,6,8-12H2,1,3-5H3,(H,19,20)
InChIKeyOPZFXAQBUPWIOF-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.11
Rot. Bonds5

About 1-[tert-butyl(prop-2-enyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid

1-[tert-butyl(prop-2-enyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid (PubChem CID 106978528) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-[tert-butyl(prop-2-enyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[tert-butyl(prop-2-enyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid
PubChem CID106978528
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name1-[tert-butyl(prop-2-enyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid
SMILESC=CCN(C(=O)N1CCCC1(CCC)C(=O)O)C(C)(C)C
InChIInChI=1S/C16H28N2O3/c1-6-9-16(13(19)20)10-8-12-18(16)14(21)17(11-7-2)15(3,4)5/h7H,2,6,8-12H2,1,3-5H3,(H,19,20)
InChIKeyOPZFXAQBUPWIOF-UHFFFAOYSA-N
XLogP3.11
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[tert-butyl(prop-2-enyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[tert-butyl(prop-2-enyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid (CID 106978528) is 1-[tert-butyl(prop-2-enyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[tert-butyl(prop-2-enyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[tert-butyl(prop-2-enyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid is C=CCN(C(=O)N1CCCC1(CCC)C(=O)O)C(C)(C)C.
What is the InChIKey of 1-[tert-butyl(prop-2-enyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid?
The InChIKey is OPZFXAQBUPWIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-6-9-16(13(19)20)10-8-12-18(16)14(21)17(11-7-2)15(3,4)5/h7H,2,6,8-12H2,1,3-5H3,(H,19,20).
What are the key properties of 1-[tert-butyl(prop-2-enyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid?
1-[tert-butyl(prop-2-enyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid has a molecular weight of 296.41 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl(prop-2-enyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106978528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).