benzyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfonylmethyl]azetidine-1-carboxylate

C20H28N2O6S — CID 156538201

IUPACbenzyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfonylmethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(S(=O)(=O)CC2CN(C(=O)OCc3ccccc3)C2)C1
InChIInChI=1S/C20H28N2O6S/c1-20(2,3)28-19(24)22-11-17(12-22)29(25,26)14-16-9-21(10-16)18(23)27-13-15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3
InChIKeySTYOQCCBQXDIDV-UHFFFAOYSA-N
MW424.52 g/mol
LogP2.29
Rot. Bonds5

About benzyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfonylmethyl]azetidine-1-carboxylate

benzyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfonylmethyl]azetidine-1-carboxylate (PubChem CID 156538201) has the molecular formula C20H28N2O6S and a molecular weight of 424.52 g/mol. Its IUPAC name is benzyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfonylmethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfonylmethyl]azetidine-1-carboxylate
PubChem CID156538201
Molecular FormulaC20H28N2O6S
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC Namebenzyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfonylmethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(S(=O)(=O)CC2CN(C(=O)OCc3ccccc3)C2)C1
InChIInChI=1S/C20H28N2O6S/c1-20(2,3)28-19(24)22-11-17(12-22)29(25,26)14-16-9-21(10-16)18(23)27-13-15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3
InChIKeySTYOQCCBQXDIDV-UHFFFAOYSA-N
XLogP2.29
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 155677833
tert-butyl 3-[3-oxo-3-(phenylmethoxyamino)propyl]azetidine-1-carboxylate
CID 163275168
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate;ethane
CID 90773758
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate
CID 59066098
benzyl (3R,4R)-3-amino-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
CID 154462312
benzyl 3-(bromomethyl)azetidine-1-carboxylate
CID 175662964
(5S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-phenylmethoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 155893633
tert-butyl 3-[(2R)-2-amino-2-phenylmethoxyethyl]azetidine-1-carboxylate
CID 166729062
tert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate
CID 53415255
4-O-benzyl 1-O-tert-butyl (2R,6S)-2,6-dimethylpiperazine-1,4-dicarboxylate;benzyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate
CID 161087468
tert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 168786450

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfonylmethyl]azetidine-1-carboxylate?
The IUPAC name of benzyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfonylmethyl]azetidine-1-carboxylate (CID 156538201) is benzyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfonylmethyl]azetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfonylmethyl]azetidine-1-carboxylate?
The canonical SMILES for benzyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfonylmethyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(S(=O)(=O)CC2CN(C(=O)OCc3ccccc3)C2)C1.
What is the InChIKey of benzyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfonylmethyl]azetidine-1-carboxylate?
The InChIKey is STYOQCCBQXDIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6S/c1-20(2,3)28-19(24)22-11-17(12-22)29(25,26)14-16-9-21(10-16)18(23)27-13-15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3.
What are the key properties of benzyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfonylmethyl]azetidine-1-carboxylate?
benzyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfonylmethyl]azetidine-1-carboxylate has a molecular weight of 424.52 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfonylmethyl]azetidine-1-carboxylate is sourced from PubChem (CID 156538201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).