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

C13H18N4O3 — CID 43441954

IUPAC1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESN#CCCN(CCC#N)C(=O)CN1CCCC1C(=O)O
InChIInChI=1S/C13H18N4O3/c14-5-2-8-16(9-3-6-15)12(18)10-17-7-1-4-11(17)13(19)20/h11H,1-4,7-10H2,(H,19,20)
InChIKeyYARAQLXZSPMTKO-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.19
Rot. Bonds7

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

1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid (PubChem CID 43441954) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
PubChem CID43441954
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESN#CCCN(CCC#N)C(=O)CN1CCCC1C(=O)O
InChIInChI=1S/C13H18N4O3/c14-5-2-8-16(9-3-6-15)12(18)10-17-7-1-4-11(17)13(19)20/h11H,1-4,7-10H2,(H,19,20)
InChIKeyYARAQLXZSPMTKO-UHFFFAOYSA-N
XLogP0.19
TPSA108.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]pyrrolidin-2-yl]acetic acid
CID 61371114
1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785922
1-[2-(diethylamino)-2-oxoethyl]piperidine-2-carboxylic acid
CID 43441021
1-[2-(dimethylamino)-2-oxoethyl]piperidine-2-carboxylic acid
CID 43441016
1-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441928
1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]piperidine-2-carboxylic acid
CID 43441174
1-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909272
2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N,N-bis(2-cyanoethyl)acetamide
CID 95337438
1-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 22717280
N,N-bis(2-cyanoethyl)-2-[2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]acetamide
CID 128983479
(2S)-1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-N-phenylpyrrolidine-2-carboxamide
CID 94800274
(2S)-1-(2-amino-2-oxoethyl)pyrrolidine-2-carboxylic acid
CID 57122490

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid (CID 43441954) is 1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid is N#CCCN(CCC#N)C(=O)CN1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YARAQLXZSPMTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c14-5-2-8-16(9-3-6-15)12(18)10-17-7-1-4-11(17)13(19)20/h11H,1-4,7-10H2,(H,19,20).
What are the key properties of 1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 0.19, 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]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43441954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).