tert-butyl 3-(2-hydroxyethylsulfanylmethyl)azetidine-1-carboxylate

C11H21NO3S — CID 125449059

IUPACtert-butyl 3-(2-hydroxyethylsulfanylmethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CSCCO)C1
InChIInChI=1S/C11H21NO3S/c1-11(2,3)15-10(14)12-6-9(7-12)8-16-5-4-13/h9,13H,4-8H2,1-3H3
InChIKeyNSNLJIYJIIFTHC-UHFFFAOYSA-N
MW247.36 g/mol
LogP1.58
Rot. Bonds4

About tert-butyl 3-(2-hydroxyethylsulfanylmethyl)azetidine-1-carboxylate

tert-butyl 3-(2-hydroxyethylsulfanylmethyl)azetidine-1-carboxylate (PubChem CID 125449059) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is tert-butyl 3-(2-hydroxyethylsulfanylmethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-hydroxyethylsulfanylmethyl)azetidine-1-carboxylate
PubChem CID125449059
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Nametert-butyl 3-(2-hydroxyethylsulfanylmethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CSCCO)C1
InChIInChI=1S/C11H21NO3S/c1-11(2,3)15-10(14)12-6-9(7-12)8-16-5-4-13/h9,13H,4-8H2,1-3H3
InChIKeyNSNLJIYJIIFTHC-UHFFFAOYSA-N
XLogP1.58
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(2-aminoethylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 66564538
tert-butyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 45072199
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
tert-butyl (3R)-3-(2-hydroxyethylsulfanyl)pyrrolidine-1-carboxylate
CID 66564506
tert-butyl 3-(3-hydroxy-2-methylpropyl)azetidine-1-carboxylate
CID 68759266
tert-butyl 3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 22594650
tert-butyl (3R,5S)-3-(hydroxymethyl)-5-methylpiperidine-1-carboxylate
CID 118006982
tert-butyl 3-[2-(3-hydroxypropylsulfanyl)ethylamino]azetidine-1-carboxylate
CID 102672027
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl 3-(isocyanomethyl)azetidine-1-carboxylate
CID 83484764
tert-butyl 3-[(2R)-2-amino-3-hydroxypropyl]azetidine-1-carboxylate
CID 166149628

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-hydroxyethylsulfanylmethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-hydroxyethylsulfanylmethyl)azetidine-1-carboxylate (CID 125449059) is tert-butyl 3-(2-hydroxyethylsulfanylmethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-hydroxyethylsulfanylmethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-hydroxyethylsulfanylmethyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CSCCO)C1.
What is the InChIKey of tert-butyl 3-(2-hydroxyethylsulfanylmethyl)azetidine-1-carboxylate?
The InChIKey is NSNLJIYJIIFTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-11(2,3)15-10(14)12-6-9(7-12)8-16-5-4-13/h9,13H,4-8H2,1-3H3.
What are the key properties of tert-butyl 3-(2-hydroxyethylsulfanylmethyl)azetidine-1-carboxylate?
tert-butyl 3-(2-hydroxyethylsulfanylmethyl)azetidine-1-carboxylate has a molecular weight of 247.36 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-hydroxyethylsulfanylmethyl)azetidine-1-carboxylate is sourced from PubChem (CID 125449059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).