7-(but-3-yn-2-ylcarbamoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C12H16N2O3 — CID 114418573

IUPAC7-(but-3-yn-2-ylcarbamoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESC#CC(C)NC(=O)N1C2CCC1C(C(=O)O)C2
InChIInChI=1S/C12H16N2O3/c1-3-7(2)13-12(17)14-8-4-5-10(14)9(6-8)11(15)16/h1,7-10H,4-6H2,2H3,(H,13,17)(H,15,16)
InChIKeyQIYOOGKHHXXUSI-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.66
Rot. Bonds2

About 7-(but-3-yn-2-ylcarbamoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-(but-3-yn-2-ylcarbamoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 114418573) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 7-(but-3-yn-2-ylcarbamoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-(but-3-yn-2-ylcarbamoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID114418573
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name7-(but-3-yn-2-ylcarbamoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESC#CC(C)NC(=O)N1C2CCC1C(C(=O)O)C2
InChIInChI=1S/C12H16N2O3/c1-3-7(2)13-12(17)14-8-4-5-10(14)9(6-8)11(15)16/h1,7-10H,4-6H2,2H3,(H,13,17)(H,15,16)
InChIKeyQIYOOGKHHXXUSI-UHFFFAOYSA-N
XLogP0.66
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 7-(but-3-yn-2-ylcarbamoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(2-methyloxolan-3-yl)carbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 82729315
7-(morpholin-4-ylcarbamoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 83019769
7-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 106257966
(3R)-1-(but-3-yn-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 104921713
1-(but-3-yn-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114418303
7-[(3-fluoro-5-methylphenyl)carbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 79046085
7-[2-(ethylsulfamoyl)ethylcarbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 106340888
4-(but-3-yn-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 114418702
7-(3-amino-2-methoxypropanoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 106113049
4-(but-3-yn-2-ylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 114418393
7-(propan-2-ylsulfamoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 114806440
7-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 81041647

Frequently Asked Questions

What is the IUPAC name of 7-(but-3-yn-2-ylcarbamoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-(but-3-yn-2-ylcarbamoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 114418573) is 7-(but-3-yn-2-ylcarbamoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-(but-3-yn-2-ylcarbamoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-(but-3-yn-2-ylcarbamoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is C#CC(C)NC(=O)N1C2CCC1C(C(=O)O)C2.
What is the InChIKey of 7-(but-3-yn-2-ylcarbamoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is QIYOOGKHHXXUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-3-7(2)13-12(17)14-8-4-5-10(14)9(6-8)11(15)16/h1,7-10H,4-6H2,2H3,(H,13,17)(H,15,16).
What are the key properties of 7-(but-3-yn-2-ylcarbamoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-(but-3-yn-2-ylcarbamoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(but-3-yn-2-ylcarbamoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 114418573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).