4-[(but-3-enylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid

C13H22N2O3 — CID 104963932

IUPAC4-[(but-3-enylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESC=CCCNC(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H22N2O3/c1-2-3-8-14-13(18)15-9-10-4-6-11(7-5-10)12(16)17/h2,10-11H,1,3-9H2,(H,16,17)(H2,14,15,18)
InChIKeyCZDWWRDQAUAQLN-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.75
Rot. Bonds6

About 4-[(but-3-enylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid

4-[(but-3-enylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 104963932) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-[(but-3-enylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(but-3-enylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID104963932
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name4-[(but-3-enylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESC=CCCNC(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H22N2O3/c1-2-3-8-14-13(18)15-9-10-4-6-11(7-5-10)12(16)17/h2,10-11H,1,3-9H2,(H,16,17)(H2,14,15,18)
InChIKeyCZDWWRDQAUAQLN-UHFFFAOYSA-N
XLogP1.75
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(prop-2-enoylamino)methyl]cyclohexane-1-carboxylic acid
CID 18757083
4-[(hexylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532469
4-[(hex-5-ynylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 106216079
3-(but-3-enylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103551169
4-[(2-prop-2-ynylsulfanylethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 106430976
4-[(cyclopropanecarbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 79525311
4-[(2-ethylbutylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 104963976
cis-(1R,3S)-3-(cyclopropylmethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106323981
4-[(3-methoxyprop-1-en-2-ylamino)methyl]cyclohexane-1-carboxylic acid
CID 142509197
4-[[(4-hydroxycyclohexyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 79524947
4-prop-2-enylcyclohexane-1-carboxylic acid;hydrochloride
CID 70347715
4-[[2-(1H-imidazol-5-yl)ethylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 79529492

Frequently Asked Questions

What is the IUPAC name of 4-[(but-3-enylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(but-3-enylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid (CID 104963932) is 4-[(but-3-enylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(but-3-enylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(but-3-enylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid is C=CCCNC(=O)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(but-3-enylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is CZDWWRDQAUAQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-2-3-8-14-13(18)15-9-10-4-6-11(7-5-10)12(16)17/h2,10-11H,1,3-9H2,(H,16,17)(H2,14,15,18).
What are the key properties of 4-[(but-3-enylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
4-[(but-3-enylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(but-3-enylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 104963932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).