1-(1-cyanoethyl)-4-methoxypyrrolidine-3-carboxylic acid

C9H14N2O3 — CID 164648957

IUPAC1-(1-cyanoethyl)-4-methoxypyrrolidine-3-carboxylic acid
SMILESCOC1CN(C(C)C#N)CC1C(=O)O
InChIInChI=1S/C9H14N2O3/c1-6(3-10)11-4-7(9(12)13)8(5-11)14-2/h6-8H,4-5H2,1-2H3,(H,12,13)
InChIKeyYOHDCNQIIOVYSQ-UHFFFAOYSA-N
MW198.22 g/mol
LogP-0.07
Rot. Bonds3

About 1-(1-cyanoethyl)-4-methoxypyrrolidine-3-carboxylic acid

1-(1-cyanoethyl)-4-methoxypyrrolidine-3-carboxylic acid (PubChem CID 164648957) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 1-(1-cyanoethyl)-4-methoxypyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-cyanoethyl)-4-methoxypyrrolidine-3-carboxylic acid
PubChem CID164648957
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name1-(1-cyanoethyl)-4-methoxypyrrolidine-3-carboxylic acid
SMILESCOC1CN(C(C)C#N)CC1C(=O)O
InChIInChI=1S/C9H14N2O3/c1-6(3-10)11-4-7(9(12)13)8(5-11)14-2/h6-8H,4-5H2,1-2H3,(H,12,13)
InChIKeyYOHDCNQIIOVYSQ-UHFFFAOYSA-N
XLogP-0.07
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyanoethyl)-4-methoxypyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1-cyanoethyl)-4-methoxypyrrolidine-3-carboxylic acid (CID 164648957) is 1-(1-cyanoethyl)-4-methoxypyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-cyanoethyl)-4-methoxypyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1-cyanoethyl)-4-methoxypyrrolidine-3-carboxylic acid is COC1CN(C(C)C#N)CC1C(=O)O.
What is the InChIKey of 1-(1-cyanoethyl)-4-methoxypyrrolidine-3-carboxylic acid?
The InChIKey is YOHDCNQIIOVYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-6(3-10)11-4-7(9(12)13)8(5-11)14-2/h6-8H,4-5H2,1-2H3,(H,12,13).
What are the key properties of 1-(1-cyanoethyl)-4-methoxypyrrolidine-3-carboxylic acid?
1-(1-cyanoethyl)-4-methoxypyrrolidine-3-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of -0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyanoethyl)-4-methoxypyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164648957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).