2-[[(2S)-pyrrolidine-2-carbonyl]amino]prop-2-enoic acid

C₈H₁₂N₂O₃ — CID 131113493

About 2-[[(2S)-pyrrolidine-2-carbonyl]amino]prop-2-enoic acid

2-[[(2S)-pyrrolidine-2-carbonyl]amino]prop-2-enoic acid (PubChem CID 131113493) has the molecular formula C₈H₁₂N₂O₃ and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-[[(2S)-pyrrolidine-2-carbonyl]amino]prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-pyrrolidine-2-carbonyl]amino]prop-2-enoic acid
• PubChem CID: 131113493
• Molecular Formula: C₈H₁₂N₂O₃
• Molecular Weight: 184.19 g/mol
• Exact Mass: 184.08
• IUPAC Name: 2-[[(2S)-pyrrolidine-2-carbonyl]amino]prop-2-enoic acid
• SMILES: C=C(NC(=O)[C@@H]1CCCN1)C(=O)O
• InChI: InChI=1S/C8H12N2O3/c1-5(8(12)13)10-7(11)6-3-2-4-9-6/h6,9H,1-4H2,(H,10,11)(H,12,13)/t6-/m0/s1
• InChIKey: XNVHENWLXPGOGA-LURJTMIESA-N
• XLogP: -0.55
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	184.19
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-pyrrolidine-2-carbonyl]amino]prop-2-enoic acid?

The IUPAC name of 2-[[(2S)-pyrrolidine-2-carbonyl]amino]prop-2-enoic acid (CID 131113493) is 2-[[(2S)-pyrrolidine-2-carbonyl]amino]prop-2-enoic acid.

What is the SMILES notation for 2-[[(2S)-pyrrolidine-2-carbonyl]amino]prop-2-enoic acid?

The canonical SMILES for 2-[[(2S)-pyrrolidine-2-carbonyl]amino]prop-2-enoic acid is C=C(NC(=O)[C@@H]1CCCN1)C(=O)O.

What is the InChIKey of 2-[[(2S)-pyrrolidine-2-carbonyl]amino]prop-2-enoic acid?

The InChIKey is XNVHENWLXPGOGA-LURJTMIESA-N. The full InChI is InChI=1S/C8H12N2O3/c1-5(8(12)13)10-7(11)6-3-2-4-9-6/h6,9H,1-4H2,(H,10,11)(H,12,13)/t6-/m0/s1.

What are the key properties of 2-[[(2S)-pyrrolidine-2-carbonyl]amino]prop-2-enoic acid?

2-[[(2S)-pyrrolidine-2-carbonyl]amino]prop-2-enoic acid has a molecular weight of 184.19 g/mol, XLogP of -0.55, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-pyrrolidine-2-carbonyl]amino]prop-2-enoic acid is sourced from PubChem (CID 131113493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 131113493 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.