1-(but-3-yn-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid

C12H18N2O3 — CID 114418397

IUPAC1-(but-3-yn-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESC#CC(C)NC(=O)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C12H18N2O3/c1-3-9(2)13-11(17)14-12(10(15)16)7-5-4-6-8-12/h1,9H,4-8H2,2H3,(H,15,16)(H2,13,14,17)
InChIKeySCKCVJLGJLOIJL-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.09
Rot. Bonds3

About 1-(but-3-yn-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid

1-(but-3-yn-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid (PubChem CID 114418397) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-(but-3-yn-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(but-3-yn-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid
PubChem CID114418397
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name1-(but-3-yn-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESC#CC(C)NC(=O)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C12H18N2O3/c1-3-9(2)13-11(17)14-12(10(15)16)7-5-4-6-8-12/h1,9H,4-8H2,2H3,(H,15,16)(H2,13,14,17)
InChIKeySCKCVJLGJLOIJL-UHFFFAOYSA-N
XLogP1.09
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.09
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)cycloheptane-1-carboxylic acid
CID 106232145
1-(pent-1-yn-3-ylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106232227
1-(1-cyclopropylethylcarbamoylamino)cycloheptane-1-carboxylic acid
CID 61198115
1-(pentan-3-ylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 61186660
1-(prop-2-ynylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 24699063
1-(3-ethylpentan-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 63842552
1-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61498908
4-(4-methylpent-1-yn-3-ylcarbamoylamino)oxane-4-carboxylic acid
CID 114202687
1-(prop-2-ynoylamino)cyclohexane-1-carboxylic acid
CID 24708743
1-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]cyclobutane-1-carboxylic acid
CID 81163444
1-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]cyclobutane-1-carboxylic acid
CID 81163023
1-(1-phenylethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 61186922

Frequently Asked Questions

What is the IUPAC name of 1-(but-3-yn-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(but-3-yn-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid (CID 114418397) is 1-(but-3-yn-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(but-3-yn-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(but-3-yn-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid is C#CC(C)NC(=O)NC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-(but-3-yn-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is SCKCVJLGJLOIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-9(2)13-11(17)14-12(10(15)16)7-5-4-6-8-12/h1,9H,4-8H2,2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 1-(but-3-yn-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid?
1-(but-3-yn-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 1.09, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(but-3-yn-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114418397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).