4-[(2S)-azetidin-2-yl]-2,6-ditert-butylphenol

C17H27NO — CID 171196611

IUPAC4-[(2S)-azetidin-2-yl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc([C@@H]2CCN2)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H27NO/c1-16(2,3)12-9-11(14-7-8-18-14)10-13(15(12)19)17(4,5)6/h9-10,14,18-19H,7-8H2,1-6H3/t14-/m0/s1
InChIKeyGYTCPRBCCFKNGZ-AWEZNQCLSA-N
MW261.41 g/mol
LogP4.02
Rot. Bonds1

About 4-[(2S)-azetidin-2-yl]-2,6-ditert-butylphenol

4-[(2S)-azetidin-2-yl]-2,6-ditert-butylphenol (PubChem CID 171196611) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 4-[(2S)-azetidin-2-yl]-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-[(2S)-azetidin-2-yl]-2,6-ditert-butylphenol
PubChem CID171196611
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name4-[(2S)-azetidin-2-yl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc([C@@H]2CCN2)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H27NO/c1-16(2,3)12-9-11(14-7-8-18-14)10-13(15(12)19)17(4,5)6/h9-10,14,18-19H,7-8H2,1-6H3/t14-/m0/s1
InChIKeyGYTCPRBCCFKNGZ-AWEZNQCLSA-N
XLogP4.02
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2R)-azetidin-2-yl]-2,6-dimethoxyphenol;hydrochloride
CID 171197135
3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2-oxazolidine-5-carboxylic acid
CID 23237991
2-tert-butyl-4-chloro-6-pyrrolidin-2-ylphenol
CID 117387935
methyl (3R,5S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2-oxazolidine-5-carboxylate
CID 1423328
2,6-bis(3,5-ditert-butyl-4-hydroxyphenyl)adamantane-2,6-diol
CID 15535451
2,6-ditert-butyl-4-[5-(cyclopropylmethyl)-1,3-dioxan-2-yl]phenol
CID 171758185
2,6-ditert-butyl-4-(2,3-dihydro-1H-perimidin-2-yl)phenol
CID 2864280
(4R)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171187523
2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249
carbanide;cyclopentane;2,6-ditert-butyl-4-methylphenol;dichlorotitanium
CID 162285588

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-azetidin-2-yl]-2,6-ditert-butylphenol?
The IUPAC name of 4-[(2S)-azetidin-2-yl]-2,6-ditert-butylphenol (CID 171196611) is 4-[(2S)-azetidin-2-yl]-2,6-ditert-butylphenol.
What is the SMILES notation for 4-[(2S)-azetidin-2-yl]-2,6-ditert-butylphenol?
The canonical SMILES for 4-[(2S)-azetidin-2-yl]-2,6-ditert-butylphenol is CC(C)(C)c1cc([C@@H]2CCN2)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-[(2S)-azetidin-2-yl]-2,6-ditert-butylphenol?
The InChIKey is GYTCPRBCCFKNGZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27NO/c1-16(2,3)12-9-11(14-7-8-18-14)10-13(15(12)19)17(4,5)6/h9-10,14,18-19H,7-8H2,1-6H3/t14-/m0/s1.
What are the key properties of 4-[(2S)-azetidin-2-yl]-2,6-ditert-butylphenol?
4-[(2S)-azetidin-2-yl]-2,6-ditert-butylphenol has a molecular weight of 261.41 g/mol, XLogP of 4.02, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-azetidin-2-yl]-2,6-ditert-butylphenol is sourced from PubChem (CID 171196611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).