1-(2-cyanomorpholine-4-carbonyl)-2-methylpyrrolidine-2-carboxylic acid

C12H17N3O4 — CID 79676543

IUPAC1-(2-cyanomorpholine-4-carbonyl)-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1C(=O)N1CCOC(C#N)C1
InChIInChI=1S/C12H17N3O4/c1-12(10(16)17)3-2-4-15(12)11(18)14-5-6-19-9(7-13)8-14/h9H,2-6,8H2,1H3,(H,16,17)
InChIKeyANMPUPHOTYCKQU-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.27
Rot. Bonds1

About 1-(2-cyanomorpholine-4-carbonyl)-2-methylpyrrolidine-2-carboxylic acid

1-(2-cyanomorpholine-4-carbonyl)-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 79676543) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 1-(2-cyanomorpholine-4-carbonyl)-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyanomorpholine-4-carbonyl)-2-methylpyrrolidine-2-carboxylic acid
PubChem CID79676543
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name1-(2-cyanomorpholine-4-carbonyl)-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1C(=O)N1CCOC(C#N)C1
InChIInChI=1S/C12H17N3O4/c1-12(10(16)17)3-2-4-15(12)11(18)14-5-6-19-9(7-13)8-14/h9H,2-6,8H2,1H3,(H,16,17)
InChIKeyANMPUPHOTYCKQU-UHFFFAOYSA-N
XLogP0.27
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanomorpholine-4-carbonyl)-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-cyanomorpholine-4-carbonyl)-2-methylpyrrolidine-2-carboxylic acid (CID 79676543) is 1-(2-cyanomorpholine-4-carbonyl)-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-cyanomorpholine-4-carbonyl)-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-cyanomorpholine-4-carbonyl)-2-methylpyrrolidine-2-carboxylic acid is CC1(C(=O)O)CCCN1C(=O)N1CCOC(C#N)C1.
What is the InChIKey of 1-(2-cyanomorpholine-4-carbonyl)-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is ANMPUPHOTYCKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-12(10(16)17)3-2-4-15(12)11(18)14-5-6-19-9(7-13)8-14/h9H,2-6,8H2,1H3,(H,16,17).
What are the key properties of 1-(2-cyanomorpholine-4-carbonyl)-2-methylpyrrolidine-2-carboxylic acid?
1-(2-cyanomorpholine-4-carbonyl)-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of 0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanomorpholine-4-carbonyl)-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 79676543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).