4-[3-(dimethylamino)pyrrolidin-1-yl]but-2-enoic acid

C10H18N2O2 — CID 76986792

IUPAC4-[3-(dimethylamino)pyrrolidin-1-yl]but-2-enoic acid
SMILESCN(C)C1CCN(CC=CC(=O)O)C1
InChIInChI=1S/C10H18N2O2/c1-11(2)9-5-7-12(8-9)6-3-4-10(13)14/h3-4,9H,5-8H2,1-2H3,(H,13,14)
InChIKeyNCQSNOFYASYFRD-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.26
Rot. Bonds4

About 4-[3-(dimethylamino)pyrrolidin-1-yl]but-2-enoic acid

4-[3-(dimethylamino)pyrrolidin-1-yl]but-2-enoic acid (PubChem CID 76986792) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 4-[3-(dimethylamino)pyrrolidin-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name4-[3-(dimethylamino)pyrrolidin-1-yl]but-2-enoic acid
PubChem CID76986792
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name4-[3-(dimethylamino)pyrrolidin-1-yl]but-2-enoic acid
SMILESCN(C)C1CCN(CC=CC(=O)O)C1
InChIInChI=1S/C10H18N2O2/c1-11(2)9-5-7-12(8-9)6-3-4-10(13)14/h3-4,9H,5-8H2,1-2H3,(H,13,14)
InChIKeyNCQSNOFYASYFRD-UHFFFAOYSA-N
XLogP0.26
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.26
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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Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)pyrrolidin-1-yl]but-2-enoic acid?
The IUPAC name of 4-[3-(dimethylamino)pyrrolidin-1-yl]but-2-enoic acid (CID 76986792) is 4-[3-(dimethylamino)pyrrolidin-1-yl]but-2-enoic acid.
What is the SMILES notation for 4-[3-(dimethylamino)pyrrolidin-1-yl]but-2-enoic acid?
The canonical SMILES for 4-[3-(dimethylamino)pyrrolidin-1-yl]but-2-enoic acid is CN(C)C1CCN(CC=CC(=O)O)C1.
What is the InChIKey of 4-[3-(dimethylamino)pyrrolidin-1-yl]but-2-enoic acid?
The InChIKey is NCQSNOFYASYFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-11(2)9-5-7-12(8-9)6-3-4-10(13)14/h3-4,9H,5-8H2,1-2H3,(H,13,14).
What are the key properties of 4-[3-(dimethylamino)pyrrolidin-1-yl]but-2-enoic acid?
4-[3-(dimethylamino)pyrrolidin-1-yl]but-2-enoic acid has a molecular weight of 198.27 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)pyrrolidin-1-yl]but-2-enoic acid is sourced from PubChem (CID 76986792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).