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

C12H22N2O2 — CID 76986805

IUPAC4-[3-(diethylamino)pyrrolidin-1-yl]but-2-enoic acid
SMILESCCN(CC)C1CCN(CC=CC(=O)O)C1
InChIInChI=1S/C12H22N2O2/c1-3-14(4-2)11-7-9-13(10-11)8-5-6-12(15)16/h5-6,11H,3-4,7-10H2,1-2H3,(H,15,16)
InChIKeySBQSQDGREQGWTH-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.04
Rot. Bonds6

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

4-[3-(diethylamino)pyrrolidin-1-yl]but-2-enoic acid (PubChem CID 76986805) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 4-[3-(diethylamino)pyrrolidin-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name4-[3-(diethylamino)pyrrolidin-1-yl]but-2-enoic acid
PubChem CID76986805
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name4-[3-(diethylamino)pyrrolidin-1-yl]but-2-enoic acid
SMILESCCN(CC)C1CCN(CC=CC(=O)O)C1
InChIInChI=1S/C12H22N2O2/c1-3-14(4-2)11-7-9-13(10-11)8-5-6-12(15)16/h5-6,11H,3-4,7-10H2,1-2H3,(H,15,16)
InChIKeySBQSQDGREQGWTH-UHFFFAOYSA-N
XLogP1.04
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.04
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-(diethylamino)pyrrolidin-1-yl]but-2-enoic acid?
The IUPAC name of 4-[3-(diethylamino)pyrrolidin-1-yl]but-2-enoic acid (CID 76986805) is 4-[3-(diethylamino)pyrrolidin-1-yl]but-2-enoic acid.
What is the SMILES notation for 4-[3-(diethylamino)pyrrolidin-1-yl]but-2-enoic acid?
The canonical SMILES for 4-[3-(diethylamino)pyrrolidin-1-yl]but-2-enoic acid is CCN(CC)C1CCN(CC=CC(=O)O)C1.
What is the InChIKey of 4-[3-(diethylamino)pyrrolidin-1-yl]but-2-enoic acid?
The InChIKey is SBQSQDGREQGWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-3-14(4-2)11-7-9-13(10-11)8-5-6-12(15)16/h5-6,11H,3-4,7-10H2,1-2H3,(H,15,16).
What are the key properties of 4-[3-(diethylamino)pyrrolidin-1-yl]but-2-enoic acid?
4-[3-(diethylamino)pyrrolidin-1-yl]but-2-enoic acid has a molecular weight of 226.32 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(diethylamino)pyrrolidin-1-yl]but-2-enoic acid is sourced from PubChem (CID 76986805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).