[(2S)-1-tert-butyl-1-methylazetidin-1-ium-2-yl]methanol

C9H20NO+ — CID 58361143

IUPAC[(2S)-1-tert-butyl-1-methylazetidin-1-ium-2-yl]methanol
SMILESCC(C)(C)[N+]1(C)CC[C@H]1CO
InChIInChI=1S/C9H20NO/c1-9(2,3)10(4)6-5-8(10)7-11/h8,11H,5-7H2,1-4H3/q+1/t8-,10?/m0/s1
InChIKeyLEXFIYQTNASQFG-PEHGTWAWSA-N
MW158.26 g/mol
LogP1.00
Rot. Bonds1

About [(2S)-1-tert-butyl-1-methylazetidin-1-ium-2-yl]methanol

[(2S)-1-tert-butyl-1-methylazetidin-1-ium-2-yl]methanol (PubChem CID 58361143) has the molecular formula C9H20NO+ and a molecular weight of 158.26 g/mol. Its IUPAC name is [(2S)-1-tert-butyl-1-methylazetidin-1-ium-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-tert-butyl-1-methylazetidin-1-ium-2-yl]methanol
PubChem CID58361143
Molecular FormulaC9H20NO+
Molecular Weight158.26 g/mol
Exact Mass158.15
IUPAC Name[(2S)-1-tert-butyl-1-methylazetidin-1-ium-2-yl]methanol
SMILESCC(C)(C)[N+]1(C)CC[C@H]1CO
InChIInChI=1S/C9H20NO/c1-9(2,3)10(4)6-5-8(10)7-11/h8,11H,5-7H2,1-4H3/q+1/t8-,10?/m0/s1
InChIKeyLEXFIYQTNASQFG-PEHGTWAWSA-N
XLogP1.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.26
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(1-Tert-butylazetidin-2-yl)methanol
CID 282393
(1-Methylazetidin-2-yl)methanol
CID 54144903
2-(N,N-di-n-butylamino)-1-butanol
CID 14225049
[(2R,3R)-3-fluoro-1-methylazetidin-2-yl]methanol
CID 179049979
[1-(Propan-2-yl)azetidin-2-yl]methanol
CID 282394
1-Tert-butyl-2-methylazetidin-3-ol;hydrochloride
CID 54600031
(1-Isopropyl-3,3-dimethylazetidin-2-yl)methanol
CID 45096023
1-Tert-butyl-2-methylazetidin-3-ol
CID 313192
1-Tert-butyl-2-(methoxymethyl)azetidine
CID 14509066
(2R,3R)-1-tert-butyl-2-methylazetidin-3-ol
CID 14921394
(1-Ethylazetidin-2-yl)methanol
CID 17811205
(1,2-Dimethylazetidin-2-yl)methanol
CID 17835209

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-tert-butyl-1-methylazetidin-1-ium-2-yl]methanol?
The IUPAC name of [(2S)-1-tert-butyl-1-methylazetidin-1-ium-2-yl]methanol (CID 58361143) is [(2S)-1-tert-butyl-1-methylazetidin-1-ium-2-yl]methanol.
What is the SMILES notation for [(2S)-1-tert-butyl-1-methylazetidin-1-ium-2-yl]methanol?
The canonical SMILES for [(2S)-1-tert-butyl-1-methylazetidin-1-ium-2-yl]methanol is CC(C)(C)[N+]1(C)CC[C@H]1CO.
What is the InChIKey of [(2S)-1-tert-butyl-1-methylazetidin-1-ium-2-yl]methanol?
The InChIKey is LEXFIYQTNASQFG-PEHGTWAWSA-N. The full InChI is InChI=1S/C9H20NO/c1-9(2,3)10(4)6-5-8(10)7-11/h8,11H,5-7H2,1-4H3/q+1/t8-,10?/m0/s1.
What are the key properties of [(2S)-1-tert-butyl-1-methylazetidin-1-ium-2-yl]methanol?
[(2S)-1-tert-butyl-1-methylazetidin-1-ium-2-yl]methanol has a molecular weight of 158.26 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-tert-butyl-1-methylazetidin-1-ium-2-yl]methanol is sourced from PubChem (CID 58361143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).