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

C15H17N3O3 — CID 62095546

IUPAC1-[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESN#CCCN(Cc1cccnc1)C(=O)C1(C(=O)O)CCC1
InChIInChI=1S/C15H17N3O3/c16-7-3-9-18(11-12-4-1-8-17-10-12)13(19)15(14(20)21)5-2-6-15/h1,4,8,10H,2-3,5-6,9,11H2,(H,20,21)
InChIKeyXPXHNQUDAGPFST-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.58
Rot. Bonds6

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

1-[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 62095546) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID62095546
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name1-[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESN#CCCN(Cc1cccnc1)C(=O)C1(C(=O)O)CCC1
InChIInChI=1S/C15H17N3O3/c16-7-3-9-18(11-12-4-1-8-17-10-12)13(19)15(14(20)21)5-2-6-15/h1,4,8,10H,2-3,5-6,9,11H2,(H,20,21)
InChIKeyXPXHNQUDAGPFST-UHFFFAOYSA-N
XLogP1.58
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(1-aminocyclobutyl)-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 79852125
2-[2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-oxoethoxy]acetic acid
CID 60662590
3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]-methylamino]propanoic acid
CID 61183826
2-hydroxyethyl N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)carbamate
CID 79346037
N-(2-cyanoethyl)-6-fluoro-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 115496717
N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 78803583
1-[benzyl(2-hydroxyethyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 62116197
(2S)-2-amino-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide
CID 79024967
N-(2-cyanoethyl)-3-(ethylamino)-2-methyl-N-(pyridin-3-ylmethyl)propanamide
CID 62851804
2-amino-N-(2-cyanoethyl)-4-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide
CID 62792882
1-(2-cyanoethyl)-1-(pyridin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 115667786
1-(2-cyanoethyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)urea
CID 2282452

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid (CID 62095546) is 1-[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid is N#CCCN(Cc1cccnc1)C(=O)C1(C(=O)O)CCC1.
What is the InChIKey of 1-[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is XPXHNQUDAGPFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c16-7-3-9-18(11-12-4-1-8-17-10-12)13(19)15(14(20)21)5-2-6-15/h1,4,8,10H,2-3,5-6,9,11H2,(H,20,21).
What are the key properties of 1-[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid?
1-[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 62095546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).