(2S)-1-[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylate

C11H16N4O3 — CID 11902993

IUPAC(2S)-1-[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylate
SMILES[NH3+][C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)[O-]
InChIInChI=1S/C11H16N4O3/c12-8(4-7-5-13-6-14-7)10(16)15-3-1-2-9(15)11(17)18/h5-6,8-9H,1-4,12H2,(H,13,14)(H,17,18)/t8-,9-/m0/s1
InChIKeyLNCFUHAPNTYMJB-IUCAKERBSA-N
MW252.27 g/mol
LogP-2.70
Rot. Bonds4

About (2S)-1-[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylate

(2S)-1-[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylate (PubChem CID 11902993) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylate
PubChem CID11902993
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name(2S)-1-[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylate
SMILES[NH3+][C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)[O-]
InChIInChI=1S/C11H16N4O3/c12-8(4-7-5-13-6-14-7)10(16)15-3-1-2-9(15)11(17)18/h5-6,8-9H,1-4,12H2,(H,13,14)(H,17,18)/t8-,9-/m0/s1
InChIKeyLNCFUHAPNTYMJB-IUCAKERBSA-N
XLogP-2.70
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-2.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of (2S)-1-[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylate (CID 11902993) is (2S)-1-[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (2S)-1-[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (2S)-1-[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylate is [NH3+][C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)[O-].
What is the InChIKey of (2S)-1-[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is LNCFUHAPNTYMJB-IUCAKERBSA-N. The full InChI is InChI=1S/C11H16N4O3/c12-8(4-7-5-13-6-14-7)10(16)15-3-1-2-9(15)11(17)18/h5-6,8-9H,1-4,12H2,(H,13,14)(H,17,18)/t8-,9-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylate?
(2S)-1-[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 252.27 g/mol, XLogP of -2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 11902993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).