4-(aminomethyl)cyclohex-3-ene-1-carboxylic acid

C8H13NO2 — CID 162717934

IUPAC4-(aminomethyl)cyclohex-3-ene-1-carboxylic acid
SMILESNCC1=CCC(C(=O)O)CC1
InChIInChI=1S/C8H13NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1,7H,2-5,9H2,(H,10,11)
InChIKeyLZYKEIZSKMZVNJ-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.76
Rot. Bonds2

About 4-(aminomethyl)cyclohex-3-ene-1-carboxylic acid

4-(aminomethyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 162717934) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 4-(aminomethyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-(aminomethyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID162717934
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name4-(aminomethyl)cyclohex-3-ene-1-carboxylic acid
SMILESNCC1=CCC(C(=O)O)CC1
InChIInChI=1S/C8H13NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1,7H,2-5,9H2,(H,10,11)
InChIKeyLZYKEIZSKMZVNJ-UHFFFAOYSA-N
XLogP0.76
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxycyclohex-3-ene-1-carboxylic acid
CID 55302537
4-iodocyclohex-3-ene-1-carboxylic acid
CID 126594059
3-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]propanoic acid
CID 10583976
ethyl 4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate;(1R)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylic acid;(1S)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylic acid
CID 167672263
ethyl (1R)-4-(2-ethoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate
CID 97177704
2,3,3a,4,5,6-hexahydro-1H-indene-5-carboxylic acid
CID 23008857
(4-prop-1-en-2-ylcyclohexen-1-yl)methyl 2-methylpropanoate
CID 101320060
(4-ethylcyclohex-3-en-1-yl)-morpholin-4-ylmethanone
CID 138722431
methyl (1R)-4-(trimethylsilylmethyl)cyclohex-3-ene-1-carboxylate
CID 102330651
(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylic acid
CID 99775026
lithium;methane;4-methylcyclohex-3-ene-1-carboxylic acid;methyl 4-methylcyclohex-3-ene-1-carboxylate;hydroxide
CID 167654030
2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethyl prop-2-enoate
CID 102248268

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-(aminomethyl)cyclohex-3-ene-1-carboxylic acid (CID 162717934) is 4-(aminomethyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-(aminomethyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-(aminomethyl)cyclohex-3-ene-1-carboxylic acid is NCC1=CCC(C(=O)O)CC1.
What is the InChIKey of 4-(aminomethyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is LZYKEIZSKMZVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1,7H,2-5,9H2,(H,10,11).
What are the key properties of 4-(aminomethyl)cyclohex-3-ene-1-carboxylic acid?
4-(aminomethyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 155.20 g/mol, XLogP of 0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 162717934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).