2-[2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-oxoethoxy]acetic acid

C13H15N3O4 — CID 60662590

IUPAC2-[2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-oxoethoxy]acetic acid
SMILESN#CCCN(Cc1cccnc1)C(=O)COCC(=O)O
InChIInChI=1S/C13H15N3O4/c14-4-2-6-16(8-11-3-1-5-15-7-11)12(17)9-20-10-13(18)19/h1,3,5,7H,2,6,8-10H2,(H,18,19)
InChIKeyRURKMKVNQOQOSY-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.43
Rot. Bonds8

About 2-[2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-oxoethoxy]acetic acid

2-[2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-oxoethoxy]acetic acid (PubChem CID 60662590) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-[2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-oxoethoxy]acetic acid
PubChem CID60662590
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name2-[2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-oxoethoxy]acetic acid
SMILESN#CCCN(Cc1cccnc1)C(=O)COCC(=O)O
InChIInChI=1S/C13H15N3O4/c14-4-2-6-16(8-11-3-1-5-15-7-11)12(17)9-20-10-13(18)19/h1,3,5,7H,2,6,8-10H2,(H,18,19)
InChIKeyRURKMKVNQOQOSY-UHFFFAOYSA-N
XLogP0.43
TPSA103.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]-methylamino]propanoic acid
CID 61183826
2-hydroxyethyl N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)carbamate
CID 79346037
4-amino-N-(2-cyanoethyl)-3-methoxy-N-(pyridin-3-ylmethyl)butanamide
CID 103154249
2-(1-aminocyclobutyl)-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 79852125
N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 78803583
1-[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 62095546
3-(4-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)propanamide
CID 78800494
(2S)-2-amino-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide
CID 79024967
2-amino-N-(2-cyanoethyl)-3-methyl-N-(pyridin-3-ylmethyl)pentanamide
CID 43185872
1-(2-cyanoethyl)-1-(pyridin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 115667786
N-(2-cyanoethyl)-6-fluoro-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 115496717
3-[propanoyl(pyridin-3-ylmethyl)amino]propanoic acid
CID 82323263

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-oxoethoxy]acetic acid (CID 60662590) is 2-[2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-oxoethoxy]acetic acid is N#CCCN(Cc1cccnc1)C(=O)COCC(=O)O.
What is the InChIKey of 2-[2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-oxoethoxy]acetic acid?
The InChIKey is RURKMKVNQOQOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c14-4-2-6-16(8-11-3-1-5-15-7-11)12(17)9-20-10-13(18)19/h1,3,5,7H,2,6,8-10H2,(H,18,19).
What are the key properties of 2-[2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-oxoethoxy]acetic acid?
2-[2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-oxoethoxy]acetic acid has a molecular weight of 277.28 g/mol, XLogP of 0.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 60662590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).