4-(2-cyanoethyl)pyrrolidine-1,2,4-tricarboxylic acid

C10H12N2O6 — CID 175930118

IUPAC4-(2-cyanoethyl)pyrrolidine-1,2,4-tricarboxylic acid
SMILESN#CCCC1(C(=O)O)CC(C(=O)O)N(C(=O)O)C1
InChIInChI=1S/C10H12N2O6/c11-3-1-2-10(8(15)16)4-6(7(13)14)12(5-10)9(17)18/h6H,1-2,4-5H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyFBRHSQUVCQBJLH-UHFFFAOYSA-N
MW256.21 g/mol
LogP0.20
Rot. Bonds4

About 4-(2-cyanoethyl)pyrrolidine-1,2,4-tricarboxylic acid

4-(2-cyanoethyl)pyrrolidine-1,2,4-tricarboxylic acid (PubChem CID 175930118) has the molecular formula C10H12N2O6 and a molecular weight of 256.21 g/mol. Its IUPAC name is 4-(2-cyanoethyl)pyrrolidine-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name4-(2-cyanoethyl)pyrrolidine-1,2,4-tricarboxylic acid
PubChem CID175930118
Molecular FormulaC10H12N2O6
Molecular Weight256.21 g/mol
Exact Mass256.07
IUPAC Name4-(2-cyanoethyl)pyrrolidine-1,2,4-tricarboxylic acid
SMILESN#CCCC1(C(=O)O)CC(C(=O)O)N(C(=O)O)C1
InChIInChI=1S/C10H12N2O6/c11-3-1-2-10(8(15)16)4-6(7(13)14)12(5-10)9(17)18/h6H,1-2,4-5H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyFBRHSQUVCQBJLH-UHFFFAOYSA-N
XLogP0.20
TPSA138.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanoethyl)pyrrolidine-1,2,4-tricarboxylic acid?
The IUPAC name of 4-(2-cyanoethyl)pyrrolidine-1,2,4-tricarboxylic acid (CID 175930118) is 4-(2-cyanoethyl)pyrrolidine-1,2,4-tricarboxylic acid.
What is the SMILES notation for 4-(2-cyanoethyl)pyrrolidine-1,2,4-tricarboxylic acid?
The canonical SMILES for 4-(2-cyanoethyl)pyrrolidine-1,2,4-tricarboxylic acid is N#CCCC1(C(=O)O)CC(C(=O)O)N(C(=O)O)C1.
What is the InChIKey of 4-(2-cyanoethyl)pyrrolidine-1,2,4-tricarboxylic acid?
The InChIKey is FBRHSQUVCQBJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O6/c11-3-1-2-10(8(15)16)4-6(7(13)14)12(5-10)9(17)18/h6H,1-2,4-5H2,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 4-(2-cyanoethyl)pyrrolidine-1,2,4-tricarboxylic acid?
4-(2-cyanoethyl)pyrrolidine-1,2,4-tricarboxylic acid has a molecular weight of 256.21 g/mol, XLogP of 0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanoethyl)pyrrolidine-1,2,4-tricarboxylic acid is sourced from PubChem (CID 175930118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).