(2S,3S)-3-(1-adamantyl)-3-aminopropane-1,2-diol

C13H23NO2 — CID 139207259

IUPAC(2S,3S)-3-(1-adamantyl)-3-aminopropane-1,2-diol
SMILESN[C@H]([C@H](O)CO)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H23NO2/c14-12(11(16)7-15)13-4-8-1-9(5-13)3-10(2-8)6-13/h8-12,15-16H,1-7,14H2/t8?,9?,10?,11-,12-,13?/m1/s1
InChIKeyGUOCDWNOYRJXAJ-WRONPYNSSA-N
MW225.33 g/mol
LogP0.88
Rot. Bonds3

About (2S,3S)-3-(1-adamantyl)-3-aminopropane-1,2-diol

(2S,3S)-3-(1-adamantyl)-3-aminopropane-1,2-diol (PubChem CID 139207259) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is (2S,3S)-3-(1-adamantyl)-3-aminopropane-1,2-diol.

Molecular Properties

Compound Name(2S,3S)-3-(1-adamantyl)-3-aminopropane-1,2-diol
PubChem CID139207259
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name(2S,3S)-3-(1-adamantyl)-3-aminopropane-1,2-diol
SMILESN[C@H]([C@H](O)CO)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H23NO2/c14-12(11(16)7-15)13-4-8-1-9(5-13)3-10(2-8)6-13/h8-12,15-16H,1-7,14H2/t8?,9?,10?,11-,12-,13?/m1/s1
InChIKeyGUOCDWNOYRJXAJ-WRONPYNSSA-N
XLogP0.88
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-adamantyl)propan-1-ol
CID 23623999
(1R)-1-(1-adamantyl)ethanamine
CID 7048786
(1R)-1-(1-adamantyl)-2-bromoethanol
CID 10106600
1-(1-adamantyl)-2-bromoethanol
CID 3556633
(2R,3S,4R)-5-(1-adamantylamino)pentane-1,2,3,4-tetrol
CID 134815023
2-(1-adamantyl)-4-methylpentan-1-ol
CID 158610726
1-(1-adamantyl)pent-3-yn-1-ol
CID 62796233
1-(1-adamantyl)-2-cyclopropylethanamine
CID 64904037
2-(1-adamantyl)-2-aminoacetic acid;hydrochloride
CID 75301043
2-(1-adamantyl)-2-aminoacetic acid;dihydrochloride
CID 131675912
1-(1-adamantyl)-2,2-dimethylpropan-1-amine
CID 12619343
ethyl (2R)-2-(1-adamantyl)-2-aminoacetate
CID 124669862

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(1-adamantyl)-3-aminopropane-1,2-diol?
The IUPAC name of (2S,3S)-3-(1-adamantyl)-3-aminopropane-1,2-diol (CID 139207259) is (2S,3S)-3-(1-adamantyl)-3-aminopropane-1,2-diol.
What is the SMILES notation for (2S,3S)-3-(1-adamantyl)-3-aminopropane-1,2-diol?
The canonical SMILES for (2S,3S)-3-(1-adamantyl)-3-aminopropane-1,2-diol is N[C@H]([C@H](O)CO)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S,3S)-3-(1-adamantyl)-3-aminopropane-1,2-diol?
The InChIKey is GUOCDWNOYRJXAJ-WRONPYNSSA-N. The full InChI is InChI=1S/C13H23NO2/c14-12(11(16)7-15)13-4-8-1-9(5-13)3-10(2-8)6-13/h8-12,15-16H,1-7,14H2/t8?,9?,10?,11-,12-,13?/m1/s1.
What are the key properties of (2S,3S)-3-(1-adamantyl)-3-aminopropane-1,2-diol?
(2S,3S)-3-(1-adamantyl)-3-aminopropane-1,2-diol has a molecular weight of 225.33 g/mol, XLogP of 0.88, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(1-adamantyl)-3-aminopropane-1,2-diol is sourced from PubChem (CID 139207259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).