3-(prop-2-ynoylamino)cyclohexane-1-carboxylic acid

C10H13NO3 — CID 63042024

IUPAC3-(prop-2-ynoylamino)cyclohexane-1-carboxylic acid
SMILESC#CC(=O)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C10H13NO3/c1-2-9(12)11-8-5-3-4-7(6-8)10(13)14/h1,7-8H,3-6H2,(H,11,12)(H,13,14)
InChIKeyYGVJUNZPPVKAII-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.38
Rot. Bonds2

About 3-(prop-2-ynoylamino)cyclohexane-1-carboxylic acid

3-(prop-2-ynoylamino)cyclohexane-1-carboxylic acid (PubChem CID 63042024) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 3-(prop-2-ynoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(prop-2-ynoylamino)cyclohexane-1-carboxylic acid
PubChem CID63042024
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name3-(prop-2-ynoylamino)cyclohexane-1-carboxylic acid
SMILESC#CC(=O)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C10H13NO3/c1-2-9(12)11-8-5-3-4-7(6-8)10(13)14/h1,7-8H,3-6H2,(H,11,12)(H,13,14)
InChIKeyYGVJUNZPPVKAII-UHFFFAOYSA-N
XLogP0.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(cycloheptylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 63043004
3-(cyclobutylamino)cyclohexane-1-carboxylic acid
CID 65066192
cis-(1S,3R)-3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid
CID 95362904
cis-(1S,3R)-3-methylcyclohexane-1-carboxylic acid;N-[(1S,3R)-3-methylcyclohexyl]acetamide
CID 158462495
cyclohexane-1,3-dicarboxylic acid;hydrochloride
CID 66831314
cis-(1S,3R)-3-(propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 95363190
3-(propan-2-yloxycarbonylamino)cyclohexane-1-carboxylic acid
CID 63044385
3-[[2-methyl-2-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 63044575
N-(azepan-4-yl)prop-2-ynamide
CID 107172306
3-ethynylcyclohexane-1-carboxylic acid
CID 139914297
cis-(1R,3S)-3-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 120679065
cis-(1S,3R)-3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid
CID 7073973

Frequently Asked Questions

What is the IUPAC name of 3-(prop-2-ynoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(prop-2-ynoylamino)cyclohexane-1-carboxylic acid (CID 63042024) is 3-(prop-2-ynoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(prop-2-ynoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(prop-2-ynoylamino)cyclohexane-1-carboxylic acid is C#CC(=O)NC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-(prop-2-ynoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is YGVJUNZPPVKAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-2-9(12)11-8-5-3-4-7(6-8)10(13)14/h1,7-8H,3-6H2,(H,11,12)(H,13,14).
What are the key properties of 3-(prop-2-ynoylamino)cyclohexane-1-carboxylic acid?
3-(prop-2-ynoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 195.22 g/mol, XLogP of 0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(prop-2-ynoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63042024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).