(1R,2S,3R)-5-(1-aminoethyl)cyclohex-4-ene-1,2,3-triol

C8H15NO3 — CID 83349949

IUPAC(1R,2S,3R)-5-(1-aminoethyl)cyclohex-4-ene-1,2,3-triol
SMILESCC(N)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C8H15NO3/c1-4(9)5-2-6(10)8(12)7(11)3-5/h2,4,6-8,10-12H,3,9H2,1H3/t4?,6-,7-,8-/m1/s1
InChIKeyHOACWZSBTCTJNF-NPPIPOFDSA-N
MW173.21 g/mol
LogP-1.25
Rot. Bonds1

About (1R,2S,3R)-5-(1-aminoethyl)cyclohex-4-ene-1,2,3-triol

(1R,2S,3R)-5-(1-aminoethyl)cyclohex-4-ene-1,2,3-triol (PubChem CID 83349949) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is (1R,2S,3R)-5-(1-aminoethyl)cyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Name(1R,2S,3R)-5-(1-aminoethyl)cyclohex-4-ene-1,2,3-triol
PubChem CID83349949
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name(1R,2S,3R)-5-(1-aminoethyl)cyclohex-4-ene-1,2,3-triol
SMILESCC(N)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C8H15NO3/c1-4(9)5-2-6(10)8(12)7(11)3-5/h2,4,6-8,10-12H,3,9H2,1H3/t4?,6-,7-,8-/m1/s1
InChIKeyHOACWZSBTCTJNF-NPPIPOFDSA-N
XLogP-1.25
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 5-1.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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,3R)-5-(1-aminoethyl)cyclohex-4-ene-1,2,3-triol?
The IUPAC name of (1R,2S,3R)-5-(1-aminoethyl)cyclohex-4-ene-1,2,3-triol (CID 83349949) is (1R,2S,3R)-5-(1-aminoethyl)cyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for (1R,2S,3R)-5-(1-aminoethyl)cyclohex-4-ene-1,2,3-triol?
The canonical SMILES for (1R,2S,3R)-5-(1-aminoethyl)cyclohex-4-ene-1,2,3-triol is CC(N)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1.
What is the InChIKey of (1R,2S,3R)-5-(1-aminoethyl)cyclohex-4-ene-1,2,3-triol?
The InChIKey is HOACWZSBTCTJNF-NPPIPOFDSA-N. The full InChI is InChI=1S/C8H15NO3/c1-4(9)5-2-6(10)8(12)7(11)3-5/h2,4,6-8,10-12H,3,9H2,1H3/t4?,6-,7-,8-/m1/s1.
What are the key properties of (1R,2S,3R)-5-(1-aminoethyl)cyclohex-4-ene-1,2,3-triol?
(1R,2S,3R)-5-(1-aminoethyl)cyclohex-4-ene-1,2,3-triol has a molecular weight of 173.21 g/mol, XLogP of -1.25, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-5-(1-aminoethyl)cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 83349949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).