1-[(pent-1-yn-3-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid

C14H22N2O3 — CID 106232056

IUPAC1-[(pent-1-yn-3-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESC#CC(CC)NC(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C14H22N2O3/c1-3-11(4-2)16-13(19)15-10-14(12(17)18)8-6-5-7-9-14/h1,11H,4-10H2,2H3,(H,17,18)(H2,15,16,19)
InChIKeyOPMRSFDGNCSOSV-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.73
Rot. Bonds5

About 1-[(pent-1-yn-3-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid

1-[(pent-1-yn-3-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 106232056) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-[(pent-1-yn-3-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(pent-1-yn-3-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID106232056
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name1-[(pent-1-yn-3-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESC#CC(CC)NC(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C14H22N2O3/c1-3-11(4-2)16-13(19)15-10-14(12(17)18)8-6-5-7-9-14/h1,11H,4-10H2,2H3,(H,17,18)(H2,15,16,19)
InChIKeyOPMRSFDGNCSOSV-UHFFFAOYSA-N
XLogP1.73
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(hex-1-yn-3-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 114161622
1-[(3-methylpentan-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 115436807
1-(pent-1-yn-3-ylcarbamoylamino)cycloheptane-1-carboxylic acid
CID 106232145
2-[1-(pent-1-yn-3-ylcarbamoylamino)cyclohexyl]acetic acid
CID 114161541
1-[(propan-2-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 53397422
1-[(hexan-2-ylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 113309355
1-[[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 115436808
1-[(butan-2-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 115451089
1-[(2-methylpentan-3-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 115451382
2-[1-[2-oxo-2-(pent-1-yn-3-ylcarbamoylamino)ethyl]cyclopentyl]acetic acid
CID 106231107
1-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 106283407
1-[(dimethylaminocarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 83018157

Frequently Asked Questions

What is the IUPAC name of 1-[(pent-1-yn-3-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(pent-1-yn-3-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid (CID 106232056) is 1-[(pent-1-yn-3-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(pent-1-yn-3-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(pent-1-yn-3-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid is C#CC(CC)NC(=O)NCC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[(pent-1-yn-3-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is OPMRSFDGNCSOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-3-11(4-2)16-13(19)15-10-14(12(17)18)8-6-5-7-9-14/h1,11H,4-10H2,2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 1-[(pent-1-yn-3-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
1-[(pent-1-yn-3-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(pent-1-yn-3-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106232056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).