3-(but-3-yn-2-ylcarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylic acid

C13H18N2O3 — CID 114418552

IUPAC3-(but-3-yn-2-ylcarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESC#CC(C)NC(=O)NC1C2CCC(C2)C1C(=O)O
InChIInChI=1S/C13H18N2O3/c1-3-7(2)14-13(18)15-11-9-5-4-8(6-9)10(11)12(16)17/h1,7-11H,4-6H2,2H3,(H,16,17)(H2,14,15,18)
InChIKeyWQKJNEDSRLZFAP-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.81
Rot. Bonds3

About 3-(but-3-yn-2-ylcarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylic acid

3-(but-3-yn-2-ylcarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 114418552) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-(but-3-yn-2-ylcarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(but-3-yn-2-ylcarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID114418552
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-(but-3-yn-2-ylcarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESC#CC(C)NC(=O)NC1C2CCC(C2)C1C(=O)O
InChIInChI=1S/C13H18N2O3/c1-3-7(2)14-13(18)15-11-9-5-4-8(6-9)10(11)12(16)17/h1,7-11H,4-6H2,2H3,(H,16,17)(H2,14,15,18)
InChIKeyWQKJNEDSRLZFAP-UHFFFAOYSA-N
XLogP0.81
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylaminocarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 83020284
(1S,2R,3S,4R)-3-(methylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 66674234
3-(pent-3-ynylcarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 116644876
3-(4-methoxypentanoylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 113382120
3-[(2-methylcyclopentyl)methylcarbamoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 107419885
(1S,2R,3S,4S)-3-[[(2S)-2-(2-fluorophenyl)propanoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124742944
4-(but-3-yn-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 114418702
3-(pentan-2-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 65069848
3-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 115965948
3-[(1-methylcyclohexanecarbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 106826315
(1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 22821221
3-[(2-cyclobutylacetyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 103925600

Frequently Asked Questions

What is the IUPAC name of 3-(but-3-yn-2-ylcarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(but-3-yn-2-ylcarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 114418552) is 3-(but-3-yn-2-ylcarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(but-3-yn-2-ylcarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(but-3-yn-2-ylcarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylic acid is C#CC(C)NC(=O)NC1C2CCC(C2)C1C(=O)O.
What is the InChIKey of 3-(but-3-yn-2-ylcarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is WQKJNEDSRLZFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-3-7(2)14-13(18)15-11-9-5-4-8(6-9)10(11)12(16)17/h1,7-11H,4-6H2,2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-(but-3-yn-2-ylcarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
3-(but-3-yn-2-ylcarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 250.30 g/mol, XLogP of 0.81, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-3-yn-2-ylcarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 114418552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).