4-(3-methylbut-2-enylcarbamoylamino)cyclohexane-1-carboxylic acid

C13H22N2O3 — CID 106191136

IUPAC4-(3-methylbut-2-enylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESCC(C)=CCNC(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H22N2O3/c1-9(2)7-8-14-13(18)15-11-5-3-10(4-6-11)12(16)17/h7,10-11H,3-6,8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyOZCRFYXHCJGEQD-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.90
Rot. Bonds4

About 4-(3-methylbut-2-enylcarbamoylamino)cyclohexane-1-carboxylic acid

4-(3-methylbut-2-enylcarbamoylamino)cyclohexane-1-carboxylic acid (PubChem CID 106191136) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-(3-methylbut-2-enylcarbamoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-methylbut-2-enylcarbamoylamino)cyclohexane-1-carboxylic acid
PubChem CID106191136
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name4-(3-methylbut-2-enylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESCC(C)=CCNC(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H22N2O3/c1-9(2)7-8-14-13(18)15-11-5-3-10(4-6-11)12(16)17/h7,10-11H,3-6,8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyOZCRFYXHCJGEQD-UHFFFAOYSA-N
XLogP1.90
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,3S)-3-(3-methylbut-2-enylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106320505
4-[(2-methoxy-2-oxoethyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61183538
4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 79381463
4-[[(4-hydroxycyclohexyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 79524947
cis-(1R,3S)-3-(ethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106321445
4-[2-(methylsulfamoyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 106340446
4-[(2-cyclopentyl-2-methylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122007737
4-(5,5-dimethylhexylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 122000907
4-(2-propan-2-yloxyethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 113450614
4-(but-2-enoylamino)cyclohexane-1-carboxylic acid
CID 76880809
4-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 105419513
4-[(2-cyclohexyl-2-methylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122008436

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbut-2-enylcarbamoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(3-methylbut-2-enylcarbamoylamino)cyclohexane-1-carboxylic acid (CID 106191136) is 4-(3-methylbut-2-enylcarbamoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(3-methylbut-2-enylcarbamoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(3-methylbut-2-enylcarbamoylamino)cyclohexane-1-carboxylic acid is CC(C)=CCNC(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(3-methylbut-2-enylcarbamoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is OZCRFYXHCJGEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-9(2)7-8-14-13(18)15-11-5-3-10(4-6-11)12(16)17/h7,10-11H,3-6,8H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 4-(3-methylbut-2-enylcarbamoylamino)cyclohexane-1-carboxylic acid?
4-(3-methylbut-2-enylcarbamoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 1.90, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbut-2-enylcarbamoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106191136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).