tert-butyl 4-[1-(2-methylsulfonyloxyethyl)azetidin-3-yl]piperazine-1-carboxylate

C15H29N3O5S — CID 166152566

IUPACtert-butyl 4-[1-(2-methylsulfonyloxyethyl)azetidin-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CN(CCOS(C)(=O)=O)C2)CC1
InChIInChI=1S/C15H29N3O5S/c1-15(2,3)23-14(19)18-7-5-17(6-8-18)13-11-16(12-13)9-10-22-24(4,20)21/h13H,5-12H2,1-4H3
InChIKeyDPHVOPIOWOTSSU-UHFFFAOYSA-N
MW363.48 g/mol
LogP0.20
Rot. Bonds5

About tert-butyl 4-[1-(2-methylsulfonyloxyethyl)azetidin-3-yl]piperazine-1-carboxylate

tert-butyl 4-[1-(2-methylsulfonyloxyethyl)azetidin-3-yl]piperazine-1-carboxylate (PubChem CID 166152566) has the molecular formula C15H29N3O5S and a molecular weight of 363.48 g/mol. Its IUPAC name is tert-butyl 4-[1-(2-methylsulfonyloxyethyl)azetidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2-methylsulfonyloxyethyl)azetidin-3-yl]piperazine-1-carboxylate
PubChem CID166152566
Molecular FormulaC15H29N3O5S
Molecular Weight363.48 g/mol
Exact Mass363.18
IUPAC Nametert-butyl 4-[1-(2-methylsulfonyloxyethyl)azetidin-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CN(CCOS(C)(=O)=O)C2)CC1
InChIInChI=1S/C15H29N3O5S/c1-15(2,3)23-14(19)18-7-5-17(6-8-18)13-11-16(12-13)9-10-22-24(4,20)21/h13H,5-12H2,1-4H3
InChIKeyDPHVOPIOWOTSSU-UHFFFAOYSA-N
XLogP0.20
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[4-(2-hydroxyethyl)piperazin-1-yl]azetidine-1-carboxylate
CID 170749015
tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride
CID 175544616
tert-butyl 4-(2-methylsulfonylethyl)piperazine-1-carboxylate
CID 66649624
tert-butyl 4-cyclohexylpiperazine-1-carboxylate
CID 57478584
tert-butyl 3-[methyl(2-methylsulfonyloxyethyl)amino]azetidine-1-carboxylate
CID 118295970
tert-butyl 4-methyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22248052
tert-butyl 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22248402
tert-butyl 8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
CID 118992843
tert-butyl 4,4-bis(2-methylsulfonyloxyethyl)azepane-1-carboxylate
CID 86645839
tert-butyl 4-(5-methylsulfonyloxypentylcarbamoyl)piperidine-1-carboxylate
CID 140841497
tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22647269
tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;hydrochloride
CID 134159111

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2-methylsulfonyloxyethyl)azetidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2-methylsulfonyloxyethyl)azetidin-3-yl]piperazine-1-carboxylate (CID 166152566) is tert-butyl 4-[1-(2-methylsulfonyloxyethyl)azetidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2-methylsulfonyloxyethyl)azetidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2-methylsulfonyloxyethyl)azetidin-3-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2CN(CCOS(C)(=O)=O)C2)CC1.
What is the InChIKey of tert-butyl 4-[1-(2-methylsulfonyloxyethyl)azetidin-3-yl]piperazine-1-carboxylate?
The InChIKey is DPHVOPIOWOTSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O5S/c1-15(2,3)23-14(19)18-7-5-17(6-8-18)13-11-16(12-13)9-10-22-24(4,20)21/h13H,5-12H2,1-4H3.
What are the key properties of tert-butyl 4-[1-(2-methylsulfonyloxyethyl)azetidin-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-(2-methylsulfonyloxyethyl)azetidin-3-yl]piperazine-1-carboxylate has a molecular weight of 363.48 g/mol, XLogP of 0.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(2-methylsulfonyloxyethyl)azetidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 166152566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).