(2S)-1-[(E)-4-carboxy-4-oxobut-2-en-2-yl]pyrrolidine-2-carboxylic acid

C10H13NO5 — CID 137349216

IUPAC(2S)-1-[(E)-4-carboxy-4-oxobut-2-en-2-yl]pyrrolidine-2-carboxylic acid
SMILESC/C(=C\C(=O)C(=O)O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C10H13NO5/c1-6(5-8(12)10(15)16)11-4-2-3-7(11)9(13)14/h5,7H,2-4H2,1H3,(H,13,14)(H,15,16)/b6-5+/t7-/m0/s1
InChIKeyBJLIRDLXPUFPLT-XPPMVYLVSA-N
MW227.22 g/mol
LogP0.09
Rot. Bonds4

About (2S)-1-[(E)-4-carboxy-4-oxobut-2-en-2-yl]pyrrolidine-2-carboxylic acid

(2S)-1-[(E)-4-carboxy-4-oxobut-2-en-2-yl]pyrrolidine-2-carboxylic acid (PubChem CID 137349216) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is (2S)-1-[(E)-4-carboxy-4-oxobut-2-en-2-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(E)-4-carboxy-4-oxobut-2-en-2-yl]pyrrolidine-2-carboxylic acid
PubChem CID137349216
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Name(2S)-1-[(E)-4-carboxy-4-oxobut-2-en-2-yl]pyrrolidine-2-carboxylic acid
SMILESC/C(=C\C(=O)C(=O)O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C10H13NO5/c1-6(5-8(12)10(15)16)11-4-2-3-7(11)9(13)14/h5,7H,2-4H2,1H3,(H,13,14)(H,15,16)/b6-5+/t7-/m0/s1
InChIKeyBJLIRDLXPUFPLT-XPPMVYLVSA-N
XLogP0.09
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(E)-4-carboxy-4-oxobut-2-en-2-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(E)-4-carboxy-4-oxobut-2-en-2-yl]pyrrolidine-2-carboxylic acid (CID 137349216) is (2S)-1-[(E)-4-carboxy-4-oxobut-2-en-2-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(E)-4-carboxy-4-oxobut-2-en-2-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(E)-4-carboxy-4-oxobut-2-en-2-yl]pyrrolidine-2-carboxylic acid is C/C(=C\C(=O)C(=O)O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(E)-4-carboxy-4-oxobut-2-en-2-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is BJLIRDLXPUFPLT-XPPMVYLVSA-N. The full InChI is InChI=1S/C10H13NO5/c1-6(5-8(12)10(15)16)11-4-2-3-7(11)9(13)14/h5,7H,2-4H2,1H3,(H,13,14)(H,15,16)/b6-5+/t7-/m0/s1.
What are the key properties of (2S)-1-[(E)-4-carboxy-4-oxobut-2-en-2-yl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(E)-4-carboxy-4-oxobut-2-en-2-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 227.22 g/mol, XLogP of 0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(E)-4-carboxy-4-oxobut-2-en-2-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 137349216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).