(1R,2S)-4-(2-aminoethyl)cyclohex-4-ene-1,2-diol

C8H15NO2 — CID 22806486

IUPAC(1R,2S)-4-(2-aminoethyl)cyclohex-4-ene-1,2-diol
SMILESNCCC1=CC[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C8H15NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1,7-8,10-11H,2-5,9H2/t7-,8+/m1/s1
InChIKeyCTFLQTXFACAEGL-SFYZADRCSA-N
MW157.21 g/mol
LogP-0.22
Rot. Bonds2

About (1R,2S)-4-(2-aminoethyl)cyclohex-4-ene-1,2-diol

(1R,2S)-4-(2-aminoethyl)cyclohex-4-ene-1,2-diol (PubChem CID 22806486) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is (1R,2S)-4-(2-aminoethyl)cyclohex-4-ene-1,2-diol.

Molecular Properties

Compound Name(1R,2S)-4-(2-aminoethyl)cyclohex-4-ene-1,2-diol
PubChem CID22806486
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name(1R,2S)-4-(2-aminoethyl)cyclohex-4-ene-1,2-diol
SMILESNCCC1=CC[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C8H15NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1,7-8,10-11H,2-5,9H2/t7-,8+/m1/s1
InChIKeyCTFLQTXFACAEGL-SFYZADRCSA-N
XLogP-0.22
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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,2S)-4-(2-aminoethyl)cyclohex-4-ene-1,2-diol?
The IUPAC name of (1R,2S)-4-(2-aminoethyl)cyclohex-4-ene-1,2-diol (CID 22806486) is (1R,2S)-4-(2-aminoethyl)cyclohex-4-ene-1,2-diol.
What is the SMILES notation for (1R,2S)-4-(2-aminoethyl)cyclohex-4-ene-1,2-diol?
The canonical SMILES for (1R,2S)-4-(2-aminoethyl)cyclohex-4-ene-1,2-diol is NCCC1=CC[C@@H](O)[C@@H](O)C1.
What is the InChIKey of (1R,2S)-4-(2-aminoethyl)cyclohex-4-ene-1,2-diol?
The InChIKey is CTFLQTXFACAEGL-SFYZADRCSA-N. The full InChI is InChI=1S/C8H15NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1,7-8,10-11H,2-5,9H2/t7-,8+/m1/s1.
What are the key properties of (1R,2S)-4-(2-aminoethyl)cyclohex-4-ene-1,2-diol?
(1R,2S)-4-(2-aminoethyl)cyclohex-4-ene-1,2-diol has a molecular weight of 157.21 g/mol, XLogP of -0.22, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-4-(2-aminoethyl)cyclohex-4-ene-1,2-diol is sourced from PubChem (CID 22806486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).