[(2S,3R)-1-benzyl-3-phenylazetidin-2-yl]methyl methanesulfonate

C18H21NO3S — CID 101250953

IUPAC[(2S,3R)-1-benzyl-3-phenylazetidin-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1[C@H](c2ccccc2)CN1Cc1ccccc1
InChIInChI=1S/C18H21NO3S/c1-23(20,21)22-14-18-17(16-10-6-3-7-11-16)13-19(18)12-15-8-4-2-5-9-15/h2-11,17-18H,12-14H2,1H3/t17-,18+/m0/s1
InChIKeyWQKNZRDYLNCYFH-ZWKOTPCHSA-N
MW331.44 g/mol
LogP2.63
Rot. Bonds6

About [(2S,3R)-1-benzyl-3-phenylazetidin-2-yl]methyl methanesulfonate

[(2S,3R)-1-benzyl-3-phenylazetidin-2-yl]methyl methanesulfonate (PubChem CID 101250953) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is [(2S,3R)-1-benzyl-3-phenylazetidin-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2S,3R)-1-benzyl-3-phenylazetidin-2-yl]methyl methanesulfonate
PubChem CID101250953
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name[(2S,3R)-1-benzyl-3-phenylazetidin-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1[C@H](c2ccccc2)CN1Cc1ccccc1
InChIInChI=1S/C18H21NO3S/c1-23(20,21)22-14-18-17(16-10-6-3-7-11-16)13-19(18)12-15-8-4-2-5-9-15/h2-11,17-18H,12-14H2,1H3/t17-,18+/m0/s1
InChIKeyWQKNZRDYLNCYFH-ZWKOTPCHSA-N
XLogP2.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S,3R)-1-benzyl-3-phenylazetidin-2-yl]methyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R)-1-benzyl-2-(chloromethyl)-3-phenylazetidine
CID 101250941
[(2R,3S,4S)-1,4-dimethyl-3-phenylazetidin-2-yl]methyl methanesulfonate
CID 101250949
[(3R,4R)-1-benzyl-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate
CID 11188086
(1-benzyl-5-oxopyrrolidin-3-yl)methyl methanesulfonate
CID 71623233
1-(1-benzyl-3-phenylazetidin-2-yl)ethanone
CID 86209046
(1S)-1-[(2R,3R)-1-benzyl-3-phenylazetidin-2-yl]-2-methylpropan-1-amine
CID 101385103
(2-benzyl-1,1-dioxo-1,2-thiazolidin-3-yl)methyl methanesulfonate
CID 169259572
[(3S)-1-benzyl-5-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate
CID 87252176
1-benzyl-3,4-diphenylpyrrolidine
CID 5136126
[[(3S,4R)-1-benzyl-6,6-dideuterio-4-(4-fluorophenyl)piperidin-3-yl]-dideuteriomethyl] methanesulfonate
CID 46780732
(3aR,6aR)-2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 129355444
(2R,3R,4R,5S)-1-benzyl-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 10131235

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-benzyl-3-phenylazetidin-2-yl]methyl methanesulfonate?
The IUPAC name of [(2S,3R)-1-benzyl-3-phenylazetidin-2-yl]methyl methanesulfonate (CID 101250953) is [(2S,3R)-1-benzyl-3-phenylazetidin-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(2S,3R)-1-benzyl-3-phenylazetidin-2-yl]methyl methanesulfonate?
The canonical SMILES for [(2S,3R)-1-benzyl-3-phenylazetidin-2-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@@H]1[C@H](c2ccccc2)CN1Cc1ccccc1.
What is the InChIKey of [(2S,3R)-1-benzyl-3-phenylazetidin-2-yl]methyl methanesulfonate?
The InChIKey is WQKNZRDYLNCYFH-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-23(20,21)22-14-18-17(16-10-6-3-7-11-16)13-19(18)12-15-8-4-2-5-9-15/h2-11,17-18H,12-14H2,1H3/t17-,18+/m0/s1.
What are the key properties of [(2S,3R)-1-benzyl-3-phenylazetidin-2-yl]methyl methanesulfonate?
[(2S,3R)-1-benzyl-3-phenylazetidin-2-yl]methyl methanesulfonate has a molecular weight of 331.44 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-1-benzyl-3-phenylazetidin-2-yl]methyl methanesulfonate is sourced from PubChem (CID 101250953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).