(2S,3R)-2,3-dimethylazetidin-1-ium-3-ol

C5H12NO+ — CID 140794828

IUPAC(2S,3R)-2,3-dimethylazetidin-1-ium-3-ol
SMILESC[C@@H]1[NH2+]C[C@@]1(C)O
InChIInChI=1S/C5H11NO/c1-4-5(2,7)3-6-4/h4,6-7H,3H2,1-2H3/p+1/t4-,5+/m0/s1
InChIKeyXFSHKQNHVLCBRA-CRCLSJGQSA-O
MW102.16 g/mol
LogP-1.30
Rot. Bonds

About (2S,3R)-2,3-dimethylazetidin-1-ium-3-ol

(2S,3R)-2,3-dimethylazetidin-1-ium-3-ol (PubChem CID 140794828) has the molecular formula C5H12NO+ and a molecular weight of 102.16 g/mol. Its IUPAC name is (2S,3R)-2,3-dimethylazetidin-1-ium-3-ol.

Molecular Properties

Compound Name(2S,3R)-2,3-dimethylazetidin-1-ium-3-ol
PubChem CID140794828
Molecular FormulaC5H12NO+
Molecular Weight102.16 g/mol
Exact Mass102.09
IUPAC Name(2S,3R)-2,3-dimethylazetidin-1-ium-3-ol
SMILESC[C@@H]1[NH2+]C[C@@]1(C)O
InChIInChI=1S/C5H11NO/c1-4-5(2,7)3-6-4/h4,6-7H,3H2,1-2H3/p+1/t4-,5+/m0/s1
InChIKeyXFSHKQNHVLCBRA-CRCLSJGQSA-O
XLogP-1.30
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.16
LogP ≤ 5-1.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(3S)-2,3-dimethylazetidin-3-ol
CID 171036474
1,2,3-trimethylcyclopropan-1-ol
CID 91184731
(1R,3R,4R)-1,3,4-trimethylcyclopentane-1,3-diol
CID 10486972
trans-(1R,2S)-1,2-dimethylcyclopentan-1-ol
CID 13057535
1,2,3-trimethylcyclopentan-1-ol
CID 23077337
2-methylcyclopropane-1,1-diol
CID 68932442
(1S,2S,5R)-1,5-dimethyl-2-prop-1-en-2-ylcyclohexan-1-ol
CID 11062803
5-(hydroxymethyl)-2,3-dimethyloxolan-3-ol
CID 89394802
1,4-dimethyl-2,5-bis(sulfanyl)cyclohexane-1,4-diol
CID 175410253
(2R)-1-methylcyclobutane-1,2-diol
CID 130694777
2-methylbicyclo[1.1.0]butan-2-ol
CID 123776938
(3R,4S)-2,4-dimethyloxolane-3,4-diol
CID 143327759

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-dimethylazetidin-1-ium-3-ol?
The IUPAC name of (2S,3R)-2,3-dimethylazetidin-1-ium-3-ol (CID 140794828) is (2S,3R)-2,3-dimethylazetidin-1-ium-3-ol.
What is the SMILES notation for (2S,3R)-2,3-dimethylazetidin-1-ium-3-ol?
The canonical SMILES for (2S,3R)-2,3-dimethylazetidin-1-ium-3-ol is C[C@@H]1[NH2+]C[C@@]1(C)O.
What is the InChIKey of (2S,3R)-2,3-dimethylazetidin-1-ium-3-ol?
The InChIKey is XFSHKQNHVLCBRA-CRCLSJGQSA-O. The full InChI is InChI=1S/C5H11NO/c1-4-5(2,7)3-6-4/h4,6-7H,3H2,1-2H3/p+1/t4-,5+/m0/s1.
What are the key properties of (2S,3R)-2,3-dimethylazetidin-1-ium-3-ol?
(2S,3R)-2,3-dimethylazetidin-1-ium-3-ol has a molecular weight of 102.16 g/mol, XLogP of -1.30, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2,3-dimethylazetidin-1-ium-3-ol is sourced from PubChem (CID 140794828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).