(1R,2S)-2-amino-1-(4-tert-butylcyclohexen-1-yl)propane-1,3-diol

C13H25NO2 — CID 71003021

IUPAC(1R,2S)-2-amino-1-(4-tert-butylcyclohexen-1-yl)propane-1,3-diol
SMILESCC(C)(C)C1CC=C([C@@H](O)[C@@H](N)CO)CC1
InChIInChI=1S/C13H25NO2/c1-13(2,3)10-6-4-9(5-7-10)12(16)11(14)8-15/h4,10-12,15-16H,5-8,14H2,1-3H3/t10?,11-,12+/m0/s1
InChIKeyAQVDAHVYSAAMBM-GLXQMMQGSA-N
MW227.35 g/mol
LogP1.44
Rot. Bonds3

About (1R,2S)-2-amino-1-(4-tert-butylcyclohexen-1-yl)propane-1,3-diol

(1R,2S)-2-amino-1-(4-tert-butylcyclohexen-1-yl)propane-1,3-diol (PubChem CID 71003021) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is (1R,2S)-2-amino-1-(4-tert-butylcyclohexen-1-yl)propane-1,3-diol.

Molecular Properties

Compound Name(1R,2S)-2-amino-1-(4-tert-butylcyclohexen-1-yl)propane-1,3-diol
PubChem CID71003021
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name(1R,2S)-2-amino-1-(4-tert-butylcyclohexen-1-yl)propane-1,3-diol
SMILESCC(C)(C)C1CC=C([C@@H](O)[C@@H](N)CO)CC1
InChIInChI=1S/C13H25NO2/c1-13(2,3)10-6-4-9(5-7-10)12(16)11(14)8-15/h4,10-12,15-16H,5-8,14H2,1-3H3/t10?,11-,12+/m0/s1
InChIKeyAQVDAHVYSAAMBM-GLXQMMQGSA-N
XLogP1.44
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.44
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)-2-amino-1-(4-tert-butylcyclohexen-1-yl)propane-1,3-diol?
The IUPAC name of (1R,2S)-2-amino-1-(4-tert-butylcyclohexen-1-yl)propane-1,3-diol (CID 71003021) is (1R,2S)-2-amino-1-(4-tert-butylcyclohexen-1-yl)propane-1,3-diol.
What is the SMILES notation for (1R,2S)-2-amino-1-(4-tert-butylcyclohexen-1-yl)propane-1,3-diol?
The canonical SMILES for (1R,2S)-2-amino-1-(4-tert-butylcyclohexen-1-yl)propane-1,3-diol is CC(C)(C)C1CC=C([C@@H](O)[C@@H](N)CO)CC1.
What is the InChIKey of (1R,2S)-2-amino-1-(4-tert-butylcyclohexen-1-yl)propane-1,3-diol?
The InChIKey is AQVDAHVYSAAMBM-GLXQMMQGSA-N. The full InChI is InChI=1S/C13H25NO2/c1-13(2,3)10-6-4-9(5-7-10)12(16)11(14)8-15/h4,10-12,15-16H,5-8,14H2,1-3H3/t10?,11-,12+/m0/s1.
What are the key properties of (1R,2S)-2-amino-1-(4-tert-butylcyclohexen-1-yl)propane-1,3-diol?
(1R,2S)-2-amino-1-(4-tert-butylcyclohexen-1-yl)propane-1,3-diol has a molecular weight of 227.35 g/mol, XLogP of 1.44, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-amino-1-(4-tert-butylcyclohexen-1-yl)propane-1,3-diol is sourced from PubChem (CID 71003021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).