1-[[[2-(prop-2-enylamino)acetyl]amino]methyl]cyclohexane-1-carboxylic acid

C13H22N2O3 — CID 115436444

IUPAC1-[[[2-(prop-2-enylamino)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESC=CCNCC(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H22N2O3/c1-2-8-14-9-11(16)15-10-13(12(17)18)6-4-3-5-7-13/h2,14H,1,3-10H2,(H,15,16)(H,17,18)
InChIKeyYTZZOASEGXBRGY-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.91
Rot. Bonds7

About 1-[[[2-(prop-2-enylamino)acetyl]amino]methyl]cyclohexane-1-carboxylic acid

1-[[[2-(prop-2-enylamino)acetyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 115436444) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-[[[2-(prop-2-enylamino)acetyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[2-(prop-2-enylamino)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID115436444
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name1-[[[2-(prop-2-enylamino)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESC=CCNCC(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H22N2O3/c1-2-8-14-9-11(16)15-10-13(12(17)18)6-4-3-5-7-13/h2,14H,1,3-10H2,(H,15,16)(H,17,18)
InChIKeyYTZZOASEGXBRGY-UHFFFAOYSA-N
XLogP0.91
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-[(pent-4-enoylamino)methyl]cycloheptane-1-carboxylic acid
CID 113310746
1-[2-oxo-2-(prop-2-enylamino)ethyl]cyclohexane-1-carboxylic acid
CID 43529261
N-[1-(hydroxymethyl)cyclohexyl]-2-(prop-2-enylamino)acetamide
CID 79278936
1-[(prop-2-enoylamino)methyl]cyclopentane-1-carboxylic acid
CID 115433038
N-(1-methylcyclopentyl)-2-(prop-2-enylamino)acetamide
CID 79279826
1-[[(2-methoxyacetyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435584
1-[(butanoylamino)methyl]cyclobutane-1-carboxylic acid
CID 81362512
1-[[[2-(2,2,2-trifluoroethylamino)acetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113312278
1-[(4-methylpentanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 113309622
1-[(5-aminopentanoylamino)methyl]cyclobutane-1-carboxylic acid
CID 115445879
1-[(4-methylsulfanylbutanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 120544296
1-[(3,3-dimethylbutanoylamino)methyl]cyclopentane-1-carboxylic acid
CID 81361889

Frequently Asked Questions

What is the IUPAC name of 1-[[[2-(prop-2-enylamino)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[[2-(prop-2-enylamino)acetyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 115436444) is 1-[[[2-(prop-2-enylamino)acetyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[[2-(prop-2-enylamino)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[[2-(prop-2-enylamino)acetyl]amino]methyl]cyclohexane-1-carboxylic acid is C=CCNCC(=O)NCC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[[2-(prop-2-enylamino)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is YTZZOASEGXBRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-2-8-14-9-11(16)15-10-13(12(17)18)6-4-3-5-7-13/h2,14H,1,3-10H2,(H,15,16)(H,17,18).
What are the key properties of 1-[[[2-(prop-2-enylamino)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
1-[[[2-(prop-2-enylamino)acetyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[2-(prop-2-enylamino)acetyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115436444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).