(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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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).