(2R,3R)-2-(3,3-dimethylazetidin-1-yl)butane-1,3-diol

C9H19NO2 — CID 127011909

IUPAC(2R,3R)-2-(3,3-dimethylazetidin-1-yl)butane-1,3-diol
SMILESC[C@@H](O)[C@@H](CO)N1CC(C)(C)C1
InChIInChI=1S/C9H19NO2/c1-7(12)8(4-11)10-5-9(2,3)6-10/h7-8,11-12H,4-6H2,1-3H3/t7-,8-/m1/s1
InChIKeyKGJCERMKWZOGCG-HTQZYQBOSA-N
MW173.26 g/mol
LogP0.07
Rot. Bonds3

About (2R,3R)-2-(3,3-dimethylazetidin-1-yl)butane-1,3-diol

(2R,3R)-2-(3,3-dimethylazetidin-1-yl)butane-1,3-diol (PubChem CID 127011909) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is (2R,3R)-2-(3,3-dimethylazetidin-1-yl)butane-1,3-diol.

Molecular Properties

Compound Name(2R,3R)-2-(3,3-dimethylazetidin-1-yl)butane-1,3-diol
PubChem CID127011909
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name(2R,3R)-2-(3,3-dimethylazetidin-1-yl)butane-1,3-diol
SMILESC[C@@H](O)[C@@H](CO)N1CC(C)(C)C1
InChIInChI=1S/C9H19NO2/c1-7(12)8(4-11)10-5-9(2,3)6-10/h7-8,11-12H,4-6H2,1-3H3/t7-,8-/m1/s1
InChIKeyKGJCERMKWZOGCG-HTQZYQBOSA-N
XLogP0.07
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-Di(propan-2-yl)azetidin-1-ium-3-ol
CID 123393562
1-Tert-butyl-2-methylazetidin-3-ol;hydrochloride
CID 54600031
1-Tert-butyl-2-methylazetidin-3-ol
CID 313192
(2R,3R)-1-tert-butyl-2-methylazetidin-3-ol
CID 14921394
[3-(Hydroxymethyl)-1-propan-2-ylazetidin-3-yl]methanol
CID 20203578
1-Butyl-2-(hydroxymethyl)azetidin-3-ol
CID 21466929
(2R,3S)-1-tert-butyl-2-methylazetidin-3-ol
CID 21823430
(3S)-1-butyl-2-(hydroxymethyl)azetidin-3-ol
CID 22852331
2-[Di(propan-2-yl)amino]butane-1,3-diol
CID 22975473
2-[3-Hydroxybutan-2-yl(1-hydroxypropan-2-yl)amino]butan-1-ol
CID 58400541
1-Neopentylazetidin-3-ol
CID 58877757
(2R,3R)-2-[di(propan-2-yl)amino]butane-1,3-diol
CID 59043033

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(3,3-dimethylazetidin-1-yl)butane-1,3-diol?
The IUPAC name of (2R,3R)-2-(3,3-dimethylazetidin-1-yl)butane-1,3-diol (CID 127011909) is (2R,3R)-2-(3,3-dimethylazetidin-1-yl)butane-1,3-diol.
What is the SMILES notation for (2R,3R)-2-(3,3-dimethylazetidin-1-yl)butane-1,3-diol?
The canonical SMILES for (2R,3R)-2-(3,3-dimethylazetidin-1-yl)butane-1,3-diol is C[C@@H](O)[C@@H](CO)N1CC(C)(C)C1.
What is the InChIKey of (2R,3R)-2-(3,3-dimethylazetidin-1-yl)butane-1,3-diol?
The InChIKey is KGJCERMKWZOGCG-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H19NO2/c1-7(12)8(4-11)10-5-9(2,3)6-10/h7-8,11-12H,4-6H2,1-3H3/t7-,8-/m1/s1.
What are the key properties of (2R,3R)-2-(3,3-dimethylazetidin-1-yl)butane-1,3-diol?
(2R,3R)-2-(3,3-dimethylazetidin-1-yl)butane-1,3-diol has a molecular weight of 173.26 g/mol, XLogP of 0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(3,3-dimethylazetidin-1-yl)butane-1,3-diol is sourced from PubChem (CID 127011909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).