tert-butyl 3-[2-(3-hydroxypropylsulfanyl)ethylamino]azetidine-1-carboxylate

C13H26N2O3S — CID 102672027

IUPACtert-butyl 3-[2-(3-hydroxypropylsulfanyl)ethylamino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NCCSCCCO)C1
InChIInChI=1S/C13H26N2O3S/c1-13(2,3)18-12(17)15-9-11(10-15)14-5-8-19-7-4-6-16/h11,14,16H,4-10H2,1-3H3
InChIKeySMGPHSZVFARDFU-UHFFFAOYSA-N
MW290.43 g/mol
LogP1.31
Rot. Bonds7

About tert-butyl 3-[2-(3-hydroxypropylsulfanyl)ethylamino]azetidine-1-carboxylate

tert-butyl 3-[2-(3-hydroxypropylsulfanyl)ethylamino]azetidine-1-carboxylate (PubChem CID 102672027) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is tert-butyl 3-[2-(3-hydroxypropylsulfanyl)ethylamino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(3-hydroxypropylsulfanyl)ethylamino]azetidine-1-carboxylate
PubChem CID102672027
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC Nametert-butyl 3-[2-(3-hydroxypropylsulfanyl)ethylamino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NCCSCCCO)C1
InChIInChI=1S/C13H26N2O3S/c1-13(2,3)18-12(17)15-9-11(10-15)14-5-8-19-7-4-6-16/h11,14,16H,4-10H2,1-3H3
InChIKeySMGPHSZVFARDFU-UHFFFAOYSA-N
XLogP1.31
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[2-(3-hydroxypropylsulfanyl)ethylamino]azetidine-1-carboxylate 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

tert-butyl 3-(6-methylsulfanylhexylamino)azetidine-1-carboxylate
CID 102672980
tert-butyl 3-(3-aminopropylamino)azetidine-1-carboxylate
CID 63303270
tert-butyl 3-(3-sulfamoylpropylamino)azetidine-1-carboxylate
CID 63302897
tert-butyl 3-(5-hydroxypentylamino)pyrrolidine-1-carboxylate
CID 107302933
tert-butyl 3-(2-acetamidoethylamino)azetidine-1-carboxylate
CID 63302878
tert-butyl 3-(7-methyloctylamino)azetidine-1-carboxylate
CID 63421387
tert-butyl 3-(4-hydroxybutylamino)piperidine-1-carboxylate
CID 106840867
tert-butyl 3-[2-(diethylamino)ethylamino]azetidine-1-carboxylate
CID 63302669
tert-butyl 3-(2-cyclopentylethylamino)azetidine-1-carboxylate
CID 63302686
tert-butyl 3-[2-(2,2-difluoroethoxy)ethylamino]azetidine-1-carboxylate
CID 103083084
tert-butyl 3-(6-hydroxyhexylamino)piperidine-1-carboxylate
CID 103949538
tert-butyl 3-(2-pyrrolidin-1-ylethylamino)azetidine-1-carboxylate
CID 63303169

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(3-hydroxypropylsulfanyl)ethylamino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(3-hydroxypropylsulfanyl)ethylamino]azetidine-1-carboxylate (CID 102672027) is tert-butyl 3-[2-(3-hydroxypropylsulfanyl)ethylamino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(3-hydroxypropylsulfanyl)ethylamino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(3-hydroxypropylsulfanyl)ethylamino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NCCSCCCO)C1.
What is the InChIKey of tert-butyl 3-[2-(3-hydroxypropylsulfanyl)ethylamino]azetidine-1-carboxylate?
The InChIKey is SMGPHSZVFARDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-13(2,3)18-12(17)15-9-11(10-15)14-5-8-19-7-4-6-16/h11,14,16H,4-10H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(3-hydroxypropylsulfanyl)ethylamino]azetidine-1-carboxylate?
tert-butyl 3-[2-(3-hydroxypropylsulfanyl)ethylamino]azetidine-1-carboxylate has a molecular weight of 290.43 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(3-hydroxypropylsulfanyl)ethylamino]azetidine-1-carboxylate is sourced from PubChem (CID 102672027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).