1-[(hex-1-yn-3-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid

C13H20N2O3 — CID 114161622

IUPAC1-[(hex-1-yn-3-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
SMILESC#CC(CCC)NC(=O)NCC1(C(=O)O)CCC1
InChIInChI=1S/C13H20N2O3/c1-3-6-10(4-2)15-12(18)14-9-13(11(16)17)7-5-8-13/h2,10H,3,5-9H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyPCAHODCODIHCTJ-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.34
Rot. Bonds6

About 1-[(hex-1-yn-3-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid

1-[(hex-1-yn-3-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid (PubChem CID 114161622) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-[(hex-1-yn-3-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(hex-1-yn-3-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
PubChem CID114161622
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name1-[(hex-1-yn-3-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
SMILESC#CC(CCC)NC(=O)NCC1(C(=O)O)CCC1
InChIInChI=1S/C13H20N2O3/c1-3-6-10(4-2)15-12(18)14-9-13(11(16)17)7-5-8-13/h2,10H,3,5-9H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyPCAHODCODIHCTJ-UHFFFAOYSA-N
XLogP1.34
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.34
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-[(pent-1-yn-3-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 106232056
1-[(hexan-2-ylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 113309355
1-[(propan-2-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 53397422
4-(hex-1-yn-3-ylcarbamoylamino)oxane-4-carboxylic acid
CID 106232406
1-[[[(2R)-2-aminopentanoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 107570322
4-ethyl-1-(hex-1-yn-3-ylcarbamoyl)piperidine-4-carboxylic acid
CID 106232577
1-[(octan-2-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 115451389
1-[(3-methylpentan-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 115436807
2-[(hex-1-yn-3-ylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 106232470
(2S)-2-(hex-1-yn-3-ylcarbamoylamino)pentanoic acid
CID 106232541
1-[(butan-2-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 115451089
N-hex-1-yn-3-yl-1-methylcyclohexane-1-carboxamide
CID 103528999

Frequently Asked Questions

What is the IUPAC name of 1-[(hex-1-yn-3-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(hex-1-yn-3-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid (CID 114161622) is 1-[(hex-1-yn-3-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(hex-1-yn-3-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(hex-1-yn-3-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid is C#CC(CCC)NC(=O)NCC1(C(=O)O)CCC1.
What is the InChIKey of 1-[(hex-1-yn-3-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid?
The InChIKey is PCAHODCODIHCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-3-6-10(4-2)15-12(18)14-9-13(11(16)17)7-5-8-13/h2,10H,3,5-9H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 1-[(hex-1-yn-3-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid?
1-[(hex-1-yn-3-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(hex-1-yn-3-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 114161622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).