2-(1-benzhydryl-3-hydroxyazetidin-3-yl)-3,3-dimethylbutanoic acid

C22H27NO3 — CID 67051529

IUPAC2-(1-benzhydryl-3-hydroxyazetidin-3-yl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C1(O)CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C22H27NO3/c1-21(2,3)19(20(24)25)22(26)14-23(15-22)18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18-19,26H,14-15H2,1-3H3,(H,24,25)
InChIKeySJUHUCRLLFFKFK-UHFFFAOYSA-N
MW353.46 g/mol
LogP3.57
Rot. Bonds5

About 2-(1-benzhydryl-3-hydroxyazetidin-3-yl)-3,3-dimethylbutanoic acid

2-(1-benzhydryl-3-hydroxyazetidin-3-yl)-3,3-dimethylbutanoic acid (PubChem CID 67051529) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 2-(1-benzhydryl-3-hydroxyazetidin-3-yl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(1-benzhydryl-3-hydroxyazetidin-3-yl)-3,3-dimethylbutanoic acid
PubChem CID67051529
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name2-(1-benzhydryl-3-hydroxyazetidin-3-yl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C1(O)CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C22H27NO3/c1-21(2,3)19(20(24)25)22(26)14-23(15-22)18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18-19,26H,14-15H2,1-3H3,(H,24,25)
InChIKeySJUHUCRLLFFKFK-UHFFFAOYSA-N
XLogP3.57
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzhydryl-3-[methylsulfonyl(phenyl)methyl]azetidin-3-ol
CID 11441159
1-benzhydryl-3-(sulfanylmethyl)azetidin-3-ol
CID 89059165
tert-butyl N-[2-(1-benzhydryl-3-hydroxyazetidin-3-yl)ethyl]carbamate
CID 138987642
3-(anilinomethyl)-1-benzhydrylazetidin-3-ol
CID 68555934
(1-benzhydryl-3-methylazetidin-3-yl)methylcarbamic acid
CID 66953063
N-[(1-benzhydryl-3-hydroxyazetidin-3-yl)methyl]-methylboronamidic acid
CID 20668520
1-benzhydryl-3,3-dimethylazetidine;1-benzhydryl-3-methylazetidin-3-ol;3-methylazetidin-3-ol
CID 158144824
2-benzhydryl-2-azaspiro[3.3]heptane-7-carboxylic acid
CID 123168994
tert-butyl 2-benzhydryl-2,9-diazaspiro[3.6]decane-9-carboxylate
CID 170772009
1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 52894453
1-(1-benzhydryl-3-fluoroazetidin-3-yl)-N,N-dimethylmethanamine
CID 122504704
5-benzhydryl-2-methyl-1-oxa-5-azaspiro[2.3]hexane
CID 167092209

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzhydryl-3-hydroxyazetidin-3-yl)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(1-benzhydryl-3-hydroxyazetidin-3-yl)-3,3-dimethylbutanoic acid (CID 67051529) is 2-(1-benzhydryl-3-hydroxyazetidin-3-yl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(1-benzhydryl-3-hydroxyazetidin-3-yl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(1-benzhydryl-3-hydroxyazetidin-3-yl)-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)C1(O)CN(C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 2-(1-benzhydryl-3-hydroxyazetidin-3-yl)-3,3-dimethylbutanoic acid?
The InChIKey is SJUHUCRLLFFKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-21(2,3)19(20(24)25)22(26)14-23(15-22)18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18-19,26H,14-15H2,1-3H3,(H,24,25).
What are the key properties of 2-(1-benzhydryl-3-hydroxyazetidin-3-yl)-3,3-dimethylbutanoic acid?
2-(1-benzhydryl-3-hydroxyazetidin-3-yl)-3,3-dimethylbutanoic acid has a molecular weight of 353.46 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzhydryl-3-hydroxyazetidin-3-yl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 67051529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).