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

C7H13NO3 — CID 82668093

IUPAC(1R,2S,3R)-5-(aminomethyl)cyclohex-4-ene-1,2,3-triol
SMILESNCC1=C[C@@H](O)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C7H13NO3/c8-3-4-1-5(9)7(11)6(10)2-4/h1,5-7,9-11H,2-3,8H2/t5-,6-,7-/m1/s1
InChIKeyWETHILVCTJLFGE-FSDSQADBSA-N
MW159.18 g/mol
LogP-1.64
Rot. Bonds1

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

(1R,2S,3R)-5-(aminomethyl)cyclohex-4-ene-1,2,3-triol (PubChem CID 82668093) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is (1R,2S,3R)-5-(aminomethyl)cyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Name(1R,2S,3R)-5-(aminomethyl)cyclohex-4-ene-1,2,3-triol
PubChem CID82668093
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name(1R,2S,3R)-5-(aminomethyl)cyclohex-4-ene-1,2,3-triol
SMILESNCC1=C[C@@H](O)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C7H13NO3/c8-3-4-1-5(9)7(11)6(10)2-4/h1,5-7,9-11H,2-3,8H2/t5-,6-,7-/m1/s1
InChIKeyWETHILVCTJLFGE-FSDSQADBSA-N
XLogP-1.64
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 5-1.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,3R)-5-(aminomethyl)cyclohex-4-ene-1,2,3-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Amino-4-methyl-cyclohex-4-ene-1,2,3-triol
CID 44377594
(1R,2R,6S)-6-(3-aminoprop-1-en-2-yl)-3-methylcyclohex-3-ene-1,2-diol
CID 71525173
3H-dopamine
CID 57350278
(1S,2S,3R,6S)-6-amino-4-(fluoromethyl)cyclohex-4-ene-1,2,3-triol
CID 146370692
(1S,2S,3S,6R)-6-amino-4-(fluoromethyl)cyclohex-4-ene-1,2,3-triol
CID 146370694
(1S,2S,3S,6S)-6-amino-4-(fluoromethyl)cyclohex-4-ene-1,2,3-triol
CID 146370696
(1S,2S,3R,6R)-6-amino-4-(fluoromethyl)cyclohex-4-ene-1,2,3-triol
CID 146370708
(1S,2S,3S)-6-amino-4-(fluoromethyl)cyclohex-4-ene-1,2,3-triol
CID 153453922
(1S,2S,3R)-6-amino-4-(fluoromethyl)cyclohex-4-ene-1,2,3-triol
CID 153453923
(1R,2S,5S)-5-amino-3-(fluoromethyl)cyclohex-3-ene-1,2-diol
CID 167103857
4-(2-Aminoethyl)cyclohex-4-ene-1,2-diol
CID 21325372
(1R,2S)-4-(2-aminoethyl)cyclohex-4-ene-1,2-diol
CID 22806486

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-5-(aminomethyl)cyclohex-4-ene-1,2,3-triol?
The IUPAC name of (1R,2S,3R)-5-(aminomethyl)cyclohex-4-ene-1,2,3-triol (CID 82668093) is (1R,2S,3R)-5-(aminomethyl)cyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for (1R,2S,3R)-5-(aminomethyl)cyclohex-4-ene-1,2,3-triol?
The canonical SMILES for (1R,2S,3R)-5-(aminomethyl)cyclohex-4-ene-1,2,3-triol is NCC1=C[C@@H](O)[C@@H](O)[C@H](O)C1.
What is the InChIKey of (1R,2S,3R)-5-(aminomethyl)cyclohex-4-ene-1,2,3-triol?
The InChIKey is WETHILVCTJLFGE-FSDSQADBSA-N. The full InChI is InChI=1S/C7H13NO3/c8-3-4-1-5(9)7(11)6(10)2-4/h1,5-7,9-11H,2-3,8H2/t5-,6-,7-/m1/s1.
What are the key properties of (1R,2S,3R)-5-(aminomethyl)cyclohex-4-ene-1,2,3-triol?
(1R,2S,3R)-5-(aminomethyl)cyclohex-4-ene-1,2,3-triol has a molecular weight of 159.18 g/mol, XLogP of -1.64, 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-(aminomethyl)cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 82668093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).