[(2S)-2-(pyridin-2-ylamino)propanoyl] (2S)-5-oxopyrrolidine-2-carboxylate

C13H15N3O4 — CID 56607597

IUPAC[(2S)-2-(pyridin-2-ylamino)propanoyl] (2S)-5-oxopyrrolidine-2-carboxylate
SMILESC[C@H](Nc1ccccn1)C(=O)OC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C13H15N3O4/c1-8(15-10-4-2-3-7-14-10)12(18)20-13(19)9-5-6-11(17)16-9/h2-4,7-9H,5-6H2,1H3,(H,14,15)(H,16,17)/t8-,9-/m0/s1
InChIKeyPACWHFMSZDFERG-IUCAKERBSA-N
MW277.28 g/mol
LogP0.23
Rot. Bonds4

About [(2S)-2-(pyridin-2-ylamino)propanoyl] (2S)-5-oxopyrrolidine-2-carboxylate

[(2S)-2-(pyridin-2-ylamino)propanoyl] (2S)-5-oxopyrrolidine-2-carboxylate (PubChem CID 56607597) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is [(2S)-2-(pyridin-2-ylamino)propanoyl] (2S)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-2-(pyridin-2-ylamino)propanoyl] (2S)-5-oxopyrrolidine-2-carboxylate
PubChem CID56607597
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name[(2S)-2-(pyridin-2-ylamino)propanoyl] (2S)-5-oxopyrrolidine-2-carboxylate
SMILESC[C@H](Nc1ccccn1)C(=O)OC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C13H15N3O4/c1-8(15-10-4-2-3-7-14-10)12(18)20-13(19)9-5-6-11(17)16-9/h2-4,7-9H,5-6H2,1H3,(H,14,15)(H,16,17)/t8-,9-/m0/s1
InChIKeyPACWHFMSZDFERG-IUCAKERBSA-N
XLogP0.23
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(pyridin-2-ylamino)propanoyl] (2S)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of [(2S)-2-(pyridin-2-ylamino)propanoyl] (2S)-5-oxopyrrolidine-2-carboxylate (CID 56607597) is [(2S)-2-(pyridin-2-ylamino)propanoyl] (2S)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for [(2S)-2-(pyridin-2-ylamino)propanoyl] (2S)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for [(2S)-2-(pyridin-2-ylamino)propanoyl] (2S)-5-oxopyrrolidine-2-carboxylate is C[C@H](Nc1ccccn1)C(=O)OC(=O)[C@@H]1CCC(=O)N1.
What is the InChIKey of [(2S)-2-(pyridin-2-ylamino)propanoyl] (2S)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is PACWHFMSZDFERG-IUCAKERBSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-8(15-10-4-2-3-7-14-10)12(18)20-13(19)9-5-6-11(17)16-9/h2-4,7-9H,5-6H2,1H3,(H,14,15)(H,16,17)/t8-,9-/m0/s1.
What are the key properties of [(2S)-2-(pyridin-2-ylamino)propanoyl] (2S)-5-oxopyrrolidine-2-carboxylate?
[(2S)-2-(pyridin-2-ylamino)propanoyl] (2S)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 277.28 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(pyridin-2-ylamino)propanoyl] (2S)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 56607597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).