(2S,4S)-4-(4-methylanilino)-5-oxopyrrolidine-2-carboxylic acid

C12H14N2O3 — CID 14442454

IUPAC(2S,4S)-4-(4-methylanilino)-5-oxopyrrolidine-2-carboxylic acid
SMILESCc1ccc(N[C@H]2C[C@@H](C(=O)O)NC2=O)cc1
InChIInChI=1S/C12H14N2O3/c1-7-2-4-8(5-3-7)13-9-6-10(12(16)17)14-11(9)15/h2-5,9-10,13H,6H2,1H3,(H,14,15)(H,16,17)/t9-,10-/m0/s1
InChIKeyAGRSCQHOWWAQAD-UWVGGRQHSA-N
MW234.25 g/mol
LogP0.75
Rot. Bonds3

About (2S,4S)-4-(4-methylanilino)-5-oxopyrrolidine-2-carboxylic acid

(2S,4S)-4-(4-methylanilino)-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 14442454) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is (2S,4S)-4-(4-methylanilino)-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(4-methylanilino)-5-oxopyrrolidine-2-carboxylic acid
PubChem CID14442454
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name(2S,4S)-4-(4-methylanilino)-5-oxopyrrolidine-2-carboxylic acid
SMILESCc1ccc(N[C@H]2C[C@@H](C(=O)O)NC2=O)cc1
InChIInChI=1S/C12H14N2O3/c1-7-2-4-8(5-3-7)13-9-6-10(12(16)17)14-11(9)15/h2-5,9-10,13H,6H2,1H3,(H,14,15)(H,16,17)/t9-,10-/m0/s1
InChIKeyAGRSCQHOWWAQAD-UWVGGRQHSA-N
XLogP0.75
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(4-methylanilino)-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(4-methylanilino)-5-oxopyrrolidine-2-carboxylic acid (CID 14442454) is (2S,4S)-4-(4-methylanilino)-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(4-methylanilino)-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(4-methylanilino)-5-oxopyrrolidine-2-carboxylic acid is Cc1ccc(N[C@H]2C[C@@H](C(=O)O)NC2=O)cc1.
What is the InChIKey of (2S,4S)-4-(4-methylanilino)-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is AGRSCQHOWWAQAD-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-7-2-4-8(5-3-7)13-9-6-10(12(16)17)14-11(9)15/h2-5,9-10,13H,6H2,1H3,(H,14,15)(H,16,17)/t9-,10-/m0/s1.
What are the key properties of (2S,4S)-4-(4-methylanilino)-5-oxopyrrolidine-2-carboxylic acid?
(2S,4S)-4-(4-methylanilino)-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 234.25 g/mol, XLogP of 0.75, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(4-methylanilino)-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14442454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).