(1S,2R)-2-(ethylamino)cyclohex-3-ene-1-carboxylic acid

C9H15NO2 — CID 69403266

IUPAC(1S,2R)-2-(ethylamino)cyclohex-3-ene-1-carboxylic acid
SMILESCCN[C@@H]1C=CCC[C@@H]1C(=O)O
InChIInChI=1S/C9H15NO2/c1-2-10-8-6-4-3-5-7(8)9(11)12/h4,6-8,10H,2-3,5H2,1H3,(H,11,12)/t7-,8+/m0/s1
InChIKeyDPTODIKIHSMAGU-JGVFFNPUSA-N
MW169.22 g/mol
LogP1.02
Rot. Bonds3

About (1S,2R)-2-(ethylamino)cyclohex-3-ene-1-carboxylic acid

(1S,2R)-2-(ethylamino)cyclohex-3-ene-1-carboxylic acid (PubChem CID 69403266) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (1S,2R)-2-(ethylamino)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R)-2-(ethylamino)cyclohex-3-ene-1-carboxylic acid
PubChem CID69403266
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(1S,2R)-2-(ethylamino)cyclohex-3-ene-1-carboxylic acid
SMILESCCN[C@@H]1C=CCC[C@@H]1C(=O)O
InChIInChI=1S/C9H15NO2/c1-2-10-8-6-4-3-5-7(8)9(11)12/h4,6-8,10H,2-3,5H2,1H3,(H,11,12)/t7-,8+/m0/s1
InChIKeyDPTODIKIHSMAGU-JGVFFNPUSA-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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Related Compounds

cis-6-Amino-3-cyclohexene-1-carboxylic acid hydrochloride
CID 2734694
cis-2-Amino-3-cyclohexene-1-carboxylic acid hydrochloride
CID 2734695
trans-6-Amino-cyclohex-3-enecarboxylic acid
CID 7015734
cis-2-Amino-4-cyclohexene-1-carboxylic acid
CID 2724811
(1S,2R)-2-Aminocyclohex-3-ene-1-carboxylic acid
CID 7016465
cis-2-tert-Butoxycarbonylamino-cyclohex-3-enecarboxylic acid
CID 11622843
(1R,2S)-2-aminocyclohex-3-ene-1-carboxylic acid
CID 2734696
2-Aminocyclohex-3-ene-1-carboxylic acid hydrochloride
CID 53396856
(1R,2S)-2-amino-4-methylcyclopent-3-ene-1-carboxylic acid
CID 5275658
2-Amino-cyclohex-3-enecarboxylic acid
CID 10103265
6-Aminocyclohex-3-ene-1-carboxylic acid
CID 560139
(1R,6R)-6-aminocyclohex-3-ene-1-carboxylic acid
CID 2724812

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-(ethylamino)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,2R)-2-(ethylamino)cyclohex-3-ene-1-carboxylic acid (CID 69403266) is (1S,2R)-2-(ethylamino)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,2R)-2-(ethylamino)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,2R)-2-(ethylamino)cyclohex-3-ene-1-carboxylic acid is CCN[C@@H]1C=CCC[C@@H]1C(=O)O.
What is the InChIKey of (1S,2R)-2-(ethylamino)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is DPTODIKIHSMAGU-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H15NO2/c1-2-10-8-6-4-3-5-7(8)9(11)12/h4,6-8,10H,2-3,5H2,1H3,(H,11,12)/t7-,8+/m0/s1.
What are the key properties of (1S,2R)-2-(ethylamino)cyclohex-3-ene-1-carboxylic acid?
(1S,2R)-2-(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 (1S,2R)-2-(ethylamino)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 69403266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).