3-[3-(dimethylamino)pyrrolidin-1-yl]prop-2-enoic acid

C9H16N2O2 — CID 79896519

IUPAC3-[3-(dimethylamino)pyrrolidin-1-yl]prop-2-enoic acid
SMILESCN(C)C1CCN(C=CC(=O)O)C1
InChIInChI=1S/C9H16N2O2/c1-10(2)8-3-5-11(7-8)6-4-9(12)13/h4,6,8H,3,5,7H2,1-2H3,(H,12,13)
InChIKeyWIBRETMYABISMS-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.22
Rot. Bonds3

About 3-[3-(dimethylamino)pyrrolidin-1-yl]prop-2-enoic acid

3-[3-(dimethylamino)pyrrolidin-1-yl]prop-2-enoic acid (PubChem CID 79896519) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 3-[3-(dimethylamino)pyrrolidin-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(dimethylamino)pyrrolidin-1-yl]prop-2-enoic acid
PubChem CID79896519
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name3-[3-(dimethylamino)pyrrolidin-1-yl]prop-2-enoic acid
SMILESCN(C)C1CCN(C=CC(=O)O)C1
InChIInChI=1S/C9H16N2O2/c1-10(2)8-3-5-11(7-8)6-4-9(12)13/h4,6,8H,3,5,7H2,1-2H3,(H,12,13)
InChIKeyWIBRETMYABISMS-UHFFFAOYSA-N
XLogP0.22
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(Dimethylamino)pyrrolidin-1-yl]but-2-enoic acid
CID 76986792
4-[3-(Diethylamino)pyrrolidin-1-yl]but-2-enoic acid
CID 76986805
3-[Propan-2-yl(propyl)amino]prop-2-enoic acid
CID 79889530
3-[Butan-2-yl(ethyl)amino]prop-2-enoic acid
CID 79889868
3-[Methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]prop-2-enoic acid
CID 79896009
3-(1,3,4,5,7,8,9,9a-Octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)prop-2-enoic acid
CID 79896092
3-[Methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]prop-2-enoic acid
CID 79896357
3-[(1-Ethylpyrrolidin-2-yl)methyl-methylamino]prop-2-enoic acid
CID 79896445
Methyl 3-[3-(dimethylamino)pyrrolidin-1-yl]prop-2-enoate
CID 79896520
3-(3,4-Dimethylpiperazin-1-yl)prop-2-enoic acid
CID 79896521
3-[Methyl-(1-methylpiperidin-3-yl)amino]prop-2-enoic acid
CID 79896605
3-[3-(Diethylamino)pyrrolidin-1-yl]prop-2-enoic acid
CID 79896609

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)pyrrolidin-1-yl]prop-2-enoic acid?
The IUPAC name of 3-[3-(dimethylamino)pyrrolidin-1-yl]prop-2-enoic acid (CID 79896519) is 3-[3-(dimethylamino)pyrrolidin-1-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(dimethylamino)pyrrolidin-1-yl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(dimethylamino)pyrrolidin-1-yl]prop-2-enoic acid is CN(C)C1CCN(C=CC(=O)O)C1.
What is the InChIKey of 3-[3-(dimethylamino)pyrrolidin-1-yl]prop-2-enoic acid?
The InChIKey is WIBRETMYABISMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-10(2)8-3-5-11(7-8)6-4-9(12)13/h4,6,8H,3,5,7H2,1-2H3,(H,12,13).
What are the key properties of 3-[3-(dimethylamino)pyrrolidin-1-yl]prop-2-enoic acid?
3-[3-(dimethylamino)pyrrolidin-1-yl]prop-2-enoic acid has a molecular weight of 184.24 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)pyrrolidin-1-yl]prop-2-enoic acid is sourced from PubChem (CID 79896519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).