ethane;1-methyl-3-prop-2-enylpyrrolidine-3-carboxylic acid

C11H21NO2 — CID 123909375

IUPACethane;1-methyl-3-prop-2-enylpyrrolidine-3-carboxylic acid
SMILESC=CCC1(C(=O)O)CCN(C)C1.CC
InChIInChI=1S/C9H15NO2.C2H6/c1-3-4-9(8(11)12)5-6-10(2)7-9;1-2/h3H,1,4-7H2,2H3,(H,11,12);1-2H3
InChIKeyOSVRJDIVQUQPIK-UHFFFAOYSA-N
MW199.29 g/mol
LogP2.00
Rot. Bonds3

About ethane;1-methyl-3-prop-2-enylpyrrolidine-3-carboxylic acid

ethane;1-methyl-3-prop-2-enylpyrrolidine-3-carboxylic acid (PubChem CID 123909375) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is ethane;1-methyl-3-prop-2-enylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Nameethane;1-methyl-3-prop-2-enylpyrrolidine-3-carboxylic acid
PubChem CID123909375
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Nameethane;1-methyl-3-prop-2-enylpyrrolidine-3-carboxylic acid
SMILESC=CCC1(C(=O)O)CCN(C)C1.CC
InChIInChI=1S/C9H15NO2.C2H6/c1-3-4-9(8(11)12)5-6-10(2)7-9;1-2/h3H,1,4-7H2,2H3,(H,11,12);1-2H3
InChIKeyOSVRJDIVQUQPIK-UHFFFAOYSA-N
XLogP2.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.00
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 ethane;1-methyl-3-prop-2-enylpyrrolidine-3-carboxylic acid?
The IUPAC name of ethane;1-methyl-3-prop-2-enylpyrrolidine-3-carboxylic acid (CID 123909375) is ethane;1-methyl-3-prop-2-enylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for ethane;1-methyl-3-prop-2-enylpyrrolidine-3-carboxylic acid?
The canonical SMILES for ethane;1-methyl-3-prop-2-enylpyrrolidine-3-carboxylic acid is C=CCC1(C(=O)O)CCN(C)C1.CC.
What is the InChIKey of ethane;1-methyl-3-prop-2-enylpyrrolidine-3-carboxylic acid?
The InChIKey is OSVRJDIVQUQPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2.C2H6/c1-3-4-9(8(11)12)5-6-10(2)7-9;1-2/h3H,1,4-7H2,2H3,(H,11,12);1-2H3.
What are the key properties of ethane;1-methyl-3-prop-2-enylpyrrolidine-3-carboxylic acid?
ethane;1-methyl-3-prop-2-enylpyrrolidine-3-carboxylic acid has a molecular weight of 199.29 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-3-prop-2-enylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 123909375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).