4-(but-2-ynylamino)cyclohexane-1-carboxylic acid

C11H17NO2 — CID 62312161

IUPAC4-(but-2-ynylamino)cyclohexane-1-carboxylic acid
SMILESCC#CCNC1CCC(C(=O)O)CC1
InChIInChI=1S/C11H17NO2/c1-2-3-8-12-10-6-4-9(5-7-10)11(13)14/h9-10,12H,4-8H2,1H3,(H,13,14)
InChIKeyHYJSEEVSUKWXRM-UHFFFAOYSA-N
MW195.26 g/mol
LogP1.24
Rot. Bonds3

About 4-(but-2-ynylamino)cyclohexane-1-carboxylic acid

4-(but-2-ynylamino)cyclohexane-1-carboxylic acid (PubChem CID 62312161) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 4-(but-2-ynylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(but-2-ynylamino)cyclohexane-1-carboxylic acid
PubChem CID62312161
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name4-(but-2-ynylamino)cyclohexane-1-carboxylic acid
SMILESCC#CCNC1CCC(C(=O)O)CC1
InChIInChI=1S/C11H17NO2/c1-2-3-8-12-10-6-4-9(5-7-10)11(13)14/h9-10,12H,4-8H2,1H3,(H,13,14)
InChIKeyHYJSEEVSUKWXRM-UHFFFAOYSA-N
XLogP1.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.24
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

1-[4-(but-2-ynylamino)piperidin-1-yl]propan-1-one
CID 115866481
3-(but-2-ynylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103551165
4-(pentylamino)cyclohexane-1-carboxylic acid
CID 60810044
4-[[(4-methylcyclohexyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79532071
4-(methanesulfinamido)cyclohexane-1-carboxylic acid
CID 131031740
4-[(2-hydroxy-2,3-dimethylbutyl)amino]cyclohexane-1-carboxylic acid
CID 114494786
4-(2-chloroprop-2-enylamino)cyclohexane-1-carboxylic acid
CID 60808095
4-[(1-methylcyclohexyl)methylamino]cyclohexane-1-carboxylic acid
CID 112753652
4-[(2-cyclopentyl-2-methylpropyl)amino]cyclohexane-1-carboxylic acid
CID 115149167
4-[3-(cyclopropylamino)propanoylamino]cyclohexane-1-carboxylic acid
CID 61161235
4-(2-cyclopentylethylamino)cyclohexane-1-carboxylic acid
CID 115149137
4-[[2-(dipropylamino)-2-oxoethyl]amino]cyclohexane-1-carboxylic acid
CID 60809865

Frequently Asked Questions

What is the IUPAC name of 4-(but-2-ynylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(but-2-ynylamino)cyclohexane-1-carboxylic acid (CID 62312161) is 4-(but-2-ynylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(but-2-ynylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(but-2-ynylamino)cyclohexane-1-carboxylic acid is CC#CCNC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(but-2-ynylamino)cyclohexane-1-carboxylic acid?
The InChIKey is HYJSEEVSUKWXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-2-3-8-12-10-6-4-9(5-7-10)11(13)14/h9-10,12H,4-8H2,1H3,(H,13,14).
What are the key properties of 4-(but-2-ynylamino)cyclohexane-1-carboxylic acid?
4-(but-2-ynylamino)cyclohexane-1-carboxylic acid has a molecular weight of 195.26 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(but-2-ynylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 62312161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).