3-(4,4-dimethylpent-2-ynylamino)bicyclo[2.2.1]heptane-2-carboxylic acid

C15H23NO2 — CID 114190051

IUPAC3-(4,4-dimethylpent-2-ynylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)(C)C#CCNC1C2CCC(C2)C1C(=O)O
InChIInChI=1S/C15H23NO2/c1-15(2,3)7-4-8-16-13-11-6-5-10(9-11)12(13)14(17)18/h10-13,16H,5-6,8-9H2,1-3H3,(H,17,18)
InChIKeyHSZOXYAJLQQEJV-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.12
Rot. Bonds3

About 3-(4,4-dimethylpent-2-ynylamino)bicyclo[2.2.1]heptane-2-carboxylic acid

3-(4,4-dimethylpent-2-ynylamino)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 114190051) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 3-(4,4-dimethylpent-2-ynylamino)bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(4,4-dimethylpent-2-ynylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID114190051
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name3-(4,4-dimethylpent-2-ynylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)(C)C#CCNC1C2CCC(C2)C1C(=O)O
InChIInChI=1S/C15H23NO2/c1-15(2,3)7-4-8-16-13-11-6-5-10(9-11)12(13)14(17)18/h10-13,16H,5-6,8-9H2,1-3H3,(H,17,18)
InChIKeyHSZOXYAJLQQEJV-UHFFFAOYSA-N
XLogP2.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4,4-dimethylpentylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 114209643
(1S,2R,3S,4R)-3-(methylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 66674234
3-(3-fluoropropylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 81114598
3-(4,4,4-trifluorobutylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 115514667
3-(3,3-dimethylbutylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 104936314
3-[2-(3-methoxypropoxy)ethylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 103181327
(1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 22821221
3-[(1-methylpyrazol-3-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 82868704
3-(pent-3-ynylcarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 116644876
3-(thiolan-3-ylmethylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 107133711
3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 79260494
3-(pentan-2-ylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 65069848

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethylpent-2-ynylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(4,4-dimethylpent-2-ynylamino)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 114190051) is 3-(4,4-dimethylpent-2-ynylamino)bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(4,4-dimethylpent-2-ynylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(4,4-dimethylpent-2-ynylamino)bicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)(C)C#CCNC1C2CCC(C2)C1C(=O)O.
What is the InChIKey of 3-(4,4-dimethylpent-2-ynylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is HSZOXYAJLQQEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-15(2,3)7-4-8-16-13-11-6-5-10(9-11)12(13)14(17)18/h10-13,16H,5-6,8-9H2,1-3H3,(H,17,18).
What are the key properties of 3-(4,4-dimethylpent-2-ynylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
3-(4,4-dimethylpent-2-ynylamino)bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 249.35 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethylpent-2-ynylamino)bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 114190051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).