3-(3,4-dimethylpyrrolidin-1-yl)prop-2-enoic acid

C9H15NO2 — CID 79896273

IUPAC3-(3,4-dimethylpyrrolidin-1-yl)prop-2-enoic acid
SMILESCC1CN(C=CC(=O)O)CC1C
InChIInChI=1S/C9H15NO2/c1-7-5-10(6-8(7)2)4-3-9(11)12/h3-4,7-8H,5-6H2,1-2H3,(H,11,12)
InChIKeyJYIFOGVORHJOPG-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.17
Rot. Bonds2

About 3-(3,4-dimethylpyrrolidin-1-yl)prop-2-enoic acid

3-(3,4-dimethylpyrrolidin-1-yl)prop-2-enoic acid (PubChem CID 79896273) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 3-(3,4-dimethylpyrrolidin-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3,4-dimethylpyrrolidin-1-yl)prop-2-enoic acid
PubChem CID79896273
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name3-(3,4-dimethylpyrrolidin-1-yl)prop-2-enoic acid
SMILESCC1CN(C=CC(=O)O)CC1C
InChIInChI=1S/C9H15NO2/c1-7-5-10(6-8(7)2)4-3-9(11)12/h3-4,7-8H,5-6H2,1-2H3,(H,11,12)
InChIKeyJYIFOGVORHJOPG-UHFFFAOYSA-N
XLogP1.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylpyrrolidin-1-yl)prop-2-enoic acid?
The IUPAC name of 3-(3,4-dimethylpyrrolidin-1-yl)prop-2-enoic acid (CID 79896273) is 3-(3,4-dimethylpyrrolidin-1-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(3,4-dimethylpyrrolidin-1-yl)prop-2-enoic acid?
The canonical SMILES for 3-(3,4-dimethylpyrrolidin-1-yl)prop-2-enoic acid is CC1CN(C=CC(=O)O)CC1C.
What is the InChIKey of 3-(3,4-dimethylpyrrolidin-1-yl)prop-2-enoic acid?
The InChIKey is JYIFOGVORHJOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-7-5-10(6-8(7)2)4-3-9(11)12/h3-4,7-8H,5-6H2,1-2H3,(H,11,12).
What are the key properties of 3-(3,4-dimethylpyrrolidin-1-yl)prop-2-enoic acid?
3-(3,4-dimethylpyrrolidin-1-yl)prop-2-enoic acid has a molecular weight of 169.22 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylpyrrolidin-1-yl)prop-2-enoic acid is sourced from PubChem (CID 79896273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).