2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]cyclobutane-1-carboxylic acid

C14H17N3O2 — CID 80996165

IUPAC2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]cyclobutane-1-carboxylic acid
SMILESN#CCCN(Cc1cccnc1)C1CCC1C(=O)O
InChIInChI=1S/C14H17N3O2/c15-6-2-8-17(10-11-3-1-7-16-9-11)13-5-4-12(13)14(18)19/h1,3,7,9,12-13H,2,4-5,8,10H2,(H,18,19)
InChIKeyZGNTXKCSBFTVGL-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.66
Rot. Bonds6

About 2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]cyclobutane-1-carboxylic acid

2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]cyclobutane-1-carboxylic acid (PubChem CID 80996165) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]cyclobutane-1-carboxylic acid
PubChem CID80996165
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]cyclobutane-1-carboxylic acid
SMILESN#CCCN(Cc1cccnc1)C1CCC1C(=O)O
InChIInChI=1S/C14H17N3O2/c15-6-2-8-17(10-11-3-1-7-16-9-11)13-5-4-12(13)14(18)19/h1,3,7,9,12-13H,2,4-5,8,10H2,(H,18,19)
InChIKeyZGNTXKCSBFTVGL-UHFFFAOYSA-N
XLogP1.66
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-aminocyclohexyl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 79468158
3-[(3-oxocyclopentyl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 79643393
3-[[4-(methylamino)cyclohexyl]-(pyridin-3-ylmethyl)amino]propanenitrile
CID 114762788
N-(2-cyanoethyl)-2-methyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 79382834
4-[propyl(pyridin-3-ylmethyl)amino]oxolane-3-carboxylic acid
CID 66252672
2-[methyl(pyridin-3-ylmethyl)amino]-4-propylcyclohexane-1-carboxylic acid
CID 63068622
N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide
CID 60592086
3-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pyridine-4-carboxylic acid
CID 105062513
1-[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 62095546
(5R)-N-(2-cyanoethyl)-5-phenyl-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 95307040
N-(2-cyanoethyl)-N-methyl-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
CID 43401677
3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]-methylamino]propanoic acid
CID 61183826

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]cyclobutane-1-carboxylic acid (CID 80996165) is 2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]cyclobutane-1-carboxylic acid is N#CCCN(Cc1cccnc1)C1CCC1C(=O)O.
What is the InChIKey of 2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]cyclobutane-1-carboxylic acid?
The InChIKey is ZGNTXKCSBFTVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c15-6-2-8-17(10-11-3-1-7-16-9-11)13-5-4-12(13)14(18)19/h1,3,7,9,12-13H,2,4-5,8,10H2,(H,18,19).
What are the key properties of 2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]cyclobutane-1-carboxylic acid?
2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]cyclobutane-1-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 80996165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).