2-[1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]pyrrolidin-2-yl]acetic acid

C14H20N4O3 — CID 61371114

IUPAC2-[1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]pyrrolidin-2-yl]acetic acid
SMILESN#CCCN(CCC#N)C(=O)CN1CCCC1CC(=O)O
InChIInChI=1S/C14H20N4O3/c15-5-2-8-17(9-3-6-16)13(19)11-18-7-1-4-12(18)10-14(20)21/h12H,1-4,7-11H2,(H,20,21)
InChIKeyMTYNJHSJRNDULS-UHFFFAOYSA-N
MW292.34 g/mol
LogP0.58
Rot. Bonds8

About 2-[1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]pyrrolidin-2-yl]acetic acid

2-[1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]pyrrolidin-2-yl]acetic acid (PubChem CID 61371114) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-[1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]pyrrolidin-2-yl]acetic acid
PubChem CID61371114
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name2-[1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]pyrrolidin-2-yl]acetic acid
SMILESN#CCCN(CCC#N)C(=O)CN1CCCC1CC(=O)O
InChIInChI=1S/C14H20N4O3/c15-5-2-8-17(9-3-6-16)13(19)11-18-7-1-4-12(18)10-14(20)21/h12H,1-4,7-11H2,(H,20,21)
InChIKeyMTYNJHSJRNDULS-UHFFFAOYSA-N
XLogP0.58
TPSA108.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441954
2-[1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]piperidin-2-yl]acetic acid
CID 54899773
1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785922
2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N,N-bis(2-cyanoethyl)acetamide
CID 95337438
2-[1-(2-oxo-2-piperidin-1-ylethyl)piperidin-2-yl]acetic acid
CID 54899772
N,N-bis(2-cyanoethyl)-2-[2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]acetamide
CID 128983479
2-(2-benzylpyrrolidin-1-yl)-N-(2-cyanoethyl)-N-phenylacetamide
CID 47019444
2-[1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-2-yl]acetic acid
CID 61370538
N,N-diethyl-2-[2-(2-oxopropyl)pyrrolidin-1-yl]acetamide
CID 79546901
2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolidin-2-yl]acetic acid
CID 61370713
N,N-bis(2-cyanoethyl)-2-[2-(4-methoxyphenyl)azepan-1-yl]acetamide
CID 60570471
2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N,N-bis(2-cyanoethyl)acetamide
CID 55446127

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]pyrrolidin-2-yl]acetic acid (CID 61371114) is 2-[1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]pyrrolidin-2-yl]acetic acid is N#CCCN(CCC#N)C(=O)CN1CCCC1CC(=O)O.
What is the InChIKey of 2-[1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is MTYNJHSJRNDULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c15-5-2-8-17(9-3-6-16)13(19)11-18-7-1-4-12(18)10-14(20)21/h12H,1-4,7-11H2,(H,20,21).
What are the key properties of 2-[1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]pyrrolidin-2-yl]acetic acid?
2-[1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 292.34 g/mol, XLogP of 0.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 61371114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).