1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid

C14H20N4O3 — CID 102785922

IUPAC1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(CC(=O)N(CCC#N)CCC#N)C1C(=O)O
InChIInChI=1S/C14H20N4O3/c1-11-4-9-18(13(11)14(20)21)10-12(19)17(7-2-5-15)8-3-6-16/h11,13H,2-4,7-10H2,1H3,(H,20,21)
InChIKeyCLVFJQWLAHQXKZ-UHFFFAOYSA-N
MW292.34 g/mol
LogP0.44
Rot. Bonds7

About 1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid

1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102785922) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102785922
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(CC(=O)N(CCC#N)CCC#N)C1C(=O)O
InChIInChI=1S/C14H20N4O3/c1-11-4-9-18(13(11)14(20)21)10-12(19)17(7-2-5-15)8-3-6-16/h11,13H,2-4,7-10H2,1H3,(H,20,21)
InChIKeyCLVFJQWLAHQXKZ-UHFFFAOYSA-N
XLogP0.44
TPSA108.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(dimethylamino)-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786056
1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785259
1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441954
1-[2-[ethyl(methyl)amino]-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102784243
2-[1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]pyrrolidin-2-yl]acetic acid
CID 61371114
1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785966
1-(cyclohexylmethyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102786041
3-methyl-1-[2-oxo-2-(prop-2-ynylamino)ethyl]pyrrolidine-2-carboxylic acid
CID 102785060
1-but-2-ynyl-3-methylpyrrolidine-2-carboxylic acid
CID 102785800
N-(2-cyanoethyl)-N-ethyl-2-(3-hydroxypiperidin-1-yl)acetamide
CID 110897527
2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N,N-bis(2-cyanoethyl)acetamide
CID 95337438
N-(2-cyanoethyl)-2-(3,4-dimethylpiperidin-1-yl)-N-methylacetamide
CID 115873414

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid (CID 102785922) is 1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid is CC1CCN(CC(=O)N(CCC#N)CCC#N)C1C(=O)O.
What is the InChIKey of 1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is CLVFJQWLAHQXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-11-4-9-18(13(11)14(20)21)10-12(19)17(7-2-5-15)8-3-6-16/h11,13H,2-4,7-10H2,1H3,(H,20,21).
What are the key properties of 1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid?
1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 292.34 g/mol, XLogP of 0.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102785922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).