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

C10H15NO3 — CID 63044558

IUPAC3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid
SMILESC=CC(=O)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C10H15NO3/c1-2-9(12)11-8-5-3-4-7(6-8)10(13)14/h2,7-8H,1,3-6H2,(H,11,12)(H,13,14)
InChIKeyGXXAZADXJZLGSY-UHFFFAOYSA-N
MW197.23 g/mol
LogP0.93
Rot. Bonds3

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

3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid (PubChem CID 63044558) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid
PubChem CID63044558
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid
SMILESC=CC(=O)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C10H15NO3/c1-2-9(12)11-8-5-3-4-7(6-8)10(13)14/h2,7-8H,1,3-6H2,(H,11,12)(H,13,14)
InChIKeyGXXAZADXJZLGSY-UHFFFAOYSA-N
XLogP0.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1S,3R)-3-acetamidocyclohexane-1-carboxylic acid
CID 95375248
2-(Allylcarbamoyl)cyclohexanecarboxylic acid
CID 350792
3-Acetamidocyclohexane-1-carboxylic acid
CID 14788215
(1R,3S)-3-acetamidocyclohexane-1-carboxylic acid
CID 14788216
4-[(Prop-2-enoylamino)methyl]cyclohexane-1-carboxylic acid
CID 18757083
CID 57880769
CID 57880769
4-(Prop-2-enoylamino)cyclohexane-1-carboxylic acid
CID 60808068
3-(2,2-Dimethylpropanoylamino)cyclohexane-1-carboxylic acid
CID 63042542
3-(2,5-Dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
CID 63042764
cis-(1S,2R)-2-(2-methylprop-2-enoylamino)cyclohexane-1-carboxylic acid
CID 68078491
cis-(1S,3R)-3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid
CID 95362904
5-(2-Methylprop-2-enoylamino)cyclohexane-1,3-dicarboxylic acid
CID 140003578

Frequently Asked Questions

What is the IUPAC name of 3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid (CID 63044558) is 3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid is C=CC(=O)NC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is GXXAZADXJZLGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-2-9(12)11-8-5-3-4-7(6-8)10(13)14/h2,7-8H,1,3-6H2,(H,11,12)(H,13,14).
What are the key properties of 3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid?
3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 197.23 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63044558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).