(2S,3S)-1-ethyl-2-(1-methylimidazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid

C11H15N3O3 — CID 122163357

IUPAC(2S,3S)-1-ethyl-2-(1-methylimidazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCCN1C(=O)C[C@H](C(=O)O)[C@H]1c1nccn1C
InChIInChI=1S/C11H15N3O3/c1-3-14-8(15)6-7(11(16)17)9(14)10-12-4-5-13(10)2/h4-5,7,9H,3,6H2,1-2H3,(H,16,17)/t7-,9-/m0/s1
InChIKeyCXTHRFCRYAAKIC-CBAPKCEASA-N
MW237.26 g/mol
LogP0.41
Rot. Bonds3

About (2S,3S)-1-ethyl-2-(1-methylimidazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid

(2S,3S)-1-ethyl-2-(1-methylimidazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 122163357) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is (2S,3S)-1-ethyl-2-(1-methylimidazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-ethyl-2-(1-methylimidazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID122163357
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name(2S,3S)-1-ethyl-2-(1-methylimidazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCCN1C(=O)C[C@H](C(=O)O)[C@H]1c1nccn1C
InChIInChI=1S/C11H15N3O3/c1-3-14-8(15)6-7(11(16)17)9(14)10-12-4-5-13(10)2/h4-5,7,9H,3,6H2,1-2H3,(H,16,17)/t7-,9-/m0/s1
InChIKeyCXTHRFCRYAAKIC-CBAPKCEASA-N
XLogP0.41
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-ethyl-2-(1-methylimidazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-ethyl-2-(1-methylimidazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid (CID 122163357) is (2S,3S)-1-ethyl-2-(1-methylimidazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-ethyl-2-(1-methylimidazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-ethyl-2-(1-methylimidazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid is CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1nccn1C.
What is the InChIKey of (2S,3S)-1-ethyl-2-(1-methylimidazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is CXTHRFCRYAAKIC-CBAPKCEASA-N. The full InChI is InChI=1S/C11H15N3O3/c1-3-14-8(15)6-7(11(16)17)9(14)10-12-4-5-13(10)2/h4-5,7,9H,3,6H2,1-2H3,(H,16,17)/t7-,9-/m0/s1.
What are the key properties of (2S,3S)-1-ethyl-2-(1-methylimidazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid?
(2S,3S)-1-ethyl-2-(1-methylimidazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 237.26 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-ethyl-2-(1-methylimidazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122163357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).