(1R,6R)-6-(ethylamino)cyclohex-3-ene-1-carboxylic acid

C9H15NO2 — CID 69403590

IUPAC(1R,6R)-6-(ethylamino)cyclohex-3-ene-1-carboxylic acid
SMILESCCN[C@@H]1CC=CC[C@H]1C(=O)O
InChIInChI=1S/C9H15NO2/c1-2-10-8-6-4-3-5-7(8)9(11)12/h3-4,7-8,10H,2,5-6H2,1H3,(H,11,12)/t7-,8-/m1/s1
InChIKeyDEFRXRZMWPZTGX-HTQZYQBOSA-N
MW169.22 g/mol
LogP1.02
Rot. Bonds3

About (1R,6R)-6-(ethylamino)cyclohex-3-ene-1-carboxylic acid

(1R,6R)-6-(ethylamino)cyclohex-3-ene-1-carboxylic acid (PubChem CID 69403590) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (1R,6R)-6-(ethylamino)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6R)-6-(ethylamino)cyclohex-3-ene-1-carboxylic acid
PubChem CID69403590
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(1R,6R)-6-(ethylamino)cyclohex-3-ene-1-carboxylic acid
SMILESCCN[C@@H]1CC=CC[C@H]1C(=O)O
InChIInChI=1S/C9H15NO2/c1-2-10-8-6-4-3-5-7(8)9(11)12/h3-4,7-8,10H,2,5-6H2,1H3,(H,11,12)/t7-,8-/m1/s1
InChIKeyDEFRXRZMWPZTGX-HTQZYQBOSA-N
XLogP1.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-(ethylamino)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6R)-6-(ethylamino)cyclohex-3-ene-1-carboxylic acid (CID 69403590) is (1R,6R)-6-(ethylamino)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6R)-6-(ethylamino)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6R)-6-(ethylamino)cyclohex-3-ene-1-carboxylic acid is CCN[C@@H]1CC=CC[C@H]1C(=O)O.
What is the InChIKey of (1R,6R)-6-(ethylamino)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is DEFRXRZMWPZTGX-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H15NO2/c1-2-10-8-6-4-3-5-7(8)9(11)12/h3-4,7-8,10H,2,5-6H2,1H3,(H,11,12)/t7-,8-/m1/s1.
What are the key properties of (1R,6R)-6-(ethylamino)cyclohex-3-ene-1-carboxylic acid?
(1R,6R)-6-(ethylamino)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 169.22 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-(ethylamino)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 69403590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).