[(2R,3S)-1-benzhydryl-2-methylazetidin-3-yl] methanesulfonate

C18H21NO3S — CID 10088097

IUPAC[(2R,3S)-1-benzhydryl-2-methylazetidin-3-yl] methanesulfonate
SMILESC[C@@H]1[C@@H](OS(C)(=O)=O)CN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H21NO3S/c1-14-17(22-23(2,20)21)13-19(14)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17-18H,13H2,1-2H3/t14-,17+/m1/s1
InChIKeyOILLHIQWPYRWOI-PBHICJAKSA-N
MW331.44 g/mol
LogP2.82
Rot. Bonds5

About [(2R,3S)-1-benzhydryl-2-methylazetidin-3-yl] methanesulfonate

[(2R,3S)-1-benzhydryl-2-methylazetidin-3-yl] methanesulfonate (PubChem CID 10088097) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is [(2R,3S)-1-benzhydryl-2-methylazetidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3S)-1-benzhydryl-2-methylazetidin-3-yl] methanesulfonate
PubChem CID10088097
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name[(2R,3S)-1-benzhydryl-2-methylazetidin-3-yl] methanesulfonate
SMILESC[C@@H]1[C@@H](OS(C)(=O)=O)CN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H21NO3S/c1-14-17(22-23(2,20)21)13-19(14)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17-18H,13H2,1-2H3/t14-,17+/m1/s1
InChIKeyOILLHIQWPYRWOI-PBHICJAKSA-N
XLogP2.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-(Diphenylmethyl)azetidin-3-yl methanesulfonate
CID 2758716
1-(Diphenylmethyl)azetidin-3-ol
CID 330448
1-benzhydrylazetidin-3-ol Hydrochloride
CID 2801726
2-Benzhydryl-7-methylsulfonyl-2,7-diazaspiro[3.5]nonane
CID 3235455
1-Benzhydryl-3-methylazetidin-3-yl methanesulfonate
CID 10065295
1-(Diphenylmethyl)-2,2-dimethylazetidin-3-ol
CID 10378300
(3S)-1-(Diphenylmethyl)-2,2-dimethyl-3-azetidinol
CID 124409999
[(2S)-1-(triphenylmethyl)aziridin-2-yl]methyl methanesulfonate
CID 102028001
(2S)-N-benzhydryl-N-ethyl-3-fluoro-2-methoxypropan-1-amine
CID 155930476
(2R,3S)-1-Benzhydryl-2-methylazetidin-3-ol
CID 10015138
1-Benzhydryl-1-methylazetidin-1-ium-3-one;trifluoromethanesulfonate
CID 10069620
N-(3-fluoro-2-methylsulfonyloxypropyl)-N-(2-methylsulfonyloxyethyl)benzylamine
CID 18985366

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-1-benzhydryl-2-methylazetidin-3-yl] methanesulfonate?
The IUPAC name of [(2R,3S)-1-benzhydryl-2-methylazetidin-3-yl] methanesulfonate (CID 10088097) is [(2R,3S)-1-benzhydryl-2-methylazetidin-3-yl] methanesulfonate.
What is the SMILES notation for [(2R,3S)-1-benzhydryl-2-methylazetidin-3-yl] methanesulfonate?
The canonical SMILES for [(2R,3S)-1-benzhydryl-2-methylazetidin-3-yl] methanesulfonate is C[C@@H]1[C@@H](OS(C)(=O)=O)CN1C(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3S)-1-benzhydryl-2-methylazetidin-3-yl] methanesulfonate?
The InChIKey is OILLHIQWPYRWOI-PBHICJAKSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-14-17(22-23(2,20)21)13-19(14)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17-18H,13H2,1-2H3/t14-,17+/m1/s1.
What are the key properties of [(2R,3S)-1-benzhydryl-2-methylazetidin-3-yl] methanesulfonate?
[(2R,3S)-1-benzhydryl-2-methylazetidin-3-yl] methanesulfonate has a molecular weight of 331.44 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-1-benzhydryl-2-methylazetidin-3-yl] methanesulfonate is sourced from PubChem (CID 10088097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).