(3S,4R)-1-methyl-4-prop-2-enylpyrrolidine-3-carboxylic acid

C9H15NO2 — CID 166971080

IUPAC(3S,4R)-1-methyl-4-prop-2-enylpyrrolidine-3-carboxylic acid
SMILESC=CC[C@H]1CN(C)C[C@H]1C(=O)O
InChIInChI=1S/C9H15NO2/c1-3-4-7-5-10(2)6-8(7)9(11)12/h3,7-8H,1,4-6H2,2H3,(H,11,12)/t7-,8+/m0/s1
InChIKeyTZVJTYOIAKEYFI-JGVFFNPUSA-N
MW169.22 g/mol
LogP0.82
Rot. Bonds3

About (3S,4R)-1-methyl-4-prop-2-enylpyrrolidine-3-carboxylic acid

(3S,4R)-1-methyl-4-prop-2-enylpyrrolidine-3-carboxylic acid (PubChem CID 166971080) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (3S,4R)-1-methyl-4-prop-2-enylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-methyl-4-prop-2-enylpyrrolidine-3-carboxylic acid
PubChem CID166971080
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(3S,4R)-1-methyl-4-prop-2-enylpyrrolidine-3-carboxylic acid
SMILESC=CC[C@H]1CN(C)C[C@H]1C(=O)O
InChIInChI=1S/C9H15NO2/c1-3-4-7-5-10(2)6-8(7)9(11)12/h3,7-8H,1,4-6H2,2H3,(H,11,12)/t7-,8+/m0/s1
InChIKeyTZVJTYOIAKEYFI-JGVFFNPUSA-N
XLogP0.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.82
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 (3S,4R)-1-methyl-4-prop-2-enylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-methyl-4-prop-2-enylpyrrolidine-3-carboxylic acid (CID 166971080) is (3S,4R)-1-methyl-4-prop-2-enylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-methyl-4-prop-2-enylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-methyl-4-prop-2-enylpyrrolidine-3-carboxylic acid is C=CC[C@H]1CN(C)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-1-methyl-4-prop-2-enylpyrrolidine-3-carboxylic acid?
The InChIKey is TZVJTYOIAKEYFI-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H15NO2/c1-3-4-7-5-10(2)6-8(7)9(11)12/h3,7-8H,1,4-6H2,2H3,(H,11,12)/t7-,8+/m0/s1.
What are the key properties of (3S,4R)-1-methyl-4-prop-2-enylpyrrolidine-3-carboxylic acid?
(3S,4R)-1-methyl-4-prop-2-enylpyrrolidine-3-carboxylic acid has a molecular weight of 169.22 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-methyl-4-prop-2-enylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 166971080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).