(2S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidine-2-carboxylic acid

C11H18N2O3 — CID 69323778

IUPAC(2S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESCN(C)CC=CC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C11H18N2O3/c1-12(2)7-4-6-10(14)13-8-3-5-9(13)11(15)16/h4,6,9H,3,5,7-8H2,1-2H3,(H,15,16)/t9-/m0/s1
InChIKeyJGTCVEXISIIHBW-VIFPVBQESA-N
MW226.28 g/mol
LogP0.18
Rot. Bonds4

About (2S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidine-2-carboxylic acid (PubChem CID 69323778) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is (2S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidine-2-carboxylic acid
PubChem CID69323778
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name(2S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESCN(C)CC=CC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C11H18N2O3/c1-12(2)7-4-6-10(14)13-8-3-5-9(13)11(15)16/h4,6,9H,3,5,7-8H2,1-2H3,(H,15,16)/t9-/m0/s1
InChIKeyJGTCVEXISIIHBW-VIFPVBQESA-N
XLogP0.18
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.18
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 (2S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidine-2-carboxylic acid (CID 69323778) is (2S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidine-2-carboxylic acid is CN(C)CC=CC(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JGTCVEXISIIHBW-VIFPVBQESA-N. The full InChI is InChI=1S/C11H18N2O3/c1-12(2)7-4-6-10(14)13-8-3-5-9(13)11(15)16/h4,6,9H,3,5,7-8H2,1-2H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 226.28 g/mol, XLogP of 0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69323778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).