tert-butyl 3-(6-methylsulfanylhexylamino)azetidine-1-carboxylate

C15H30N2O2S — CID 102672980

IUPACtert-butyl 3-(6-methylsulfanylhexylamino)azetidine-1-carboxylate
SMILESCSCCCCCCNC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H30N2O2S/c1-15(2,3)19-14(18)17-11-13(12-17)16-9-7-5-6-8-10-20-4/h13,16H,5-12H2,1-4H3
InChIKeyUUUPTPJYLXOZTE-UHFFFAOYSA-N
MW302.48 g/mol
LogP3.12
Rot. Bonds8

About tert-butyl 3-(6-methylsulfanylhexylamino)azetidine-1-carboxylate

tert-butyl 3-(6-methylsulfanylhexylamino)azetidine-1-carboxylate (PubChem CID 102672980) has the molecular formula C15H30N2O2S and a molecular weight of 302.48 g/mol. Its IUPAC name is tert-butyl 3-(6-methylsulfanylhexylamino)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(6-methylsulfanylhexylamino)azetidine-1-carboxylate
PubChem CID102672980
Molecular FormulaC15H30N2O2S
Molecular Weight302.48 g/mol
Exact Mass302.20
IUPAC Nametert-butyl 3-(6-methylsulfanylhexylamino)azetidine-1-carboxylate
SMILESCSCCCCCCNC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H30N2O2S/c1-15(2,3)19-14(18)17-11-13(12-17)16-9-7-5-6-8-10-20-4/h13,16H,5-12H2,1-4H3
InChIKeyUUUPTPJYLXOZTE-UHFFFAOYSA-N
XLogP3.12
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.48
LogP ≤ 53.12
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-(4-methylsulfanylbutylamino)azepane-1-carboxylate
CID 107249431
tert-butyl 3-(7-methyloctylamino)azetidine-1-carboxylate
CID 63421387
tert-butyl 3-(3-aminopropylamino)azetidine-1-carboxylate
CID 63303270
tert-butyl 3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466468
tert-butyl 3-[2-(3-hydroxypropylsulfanyl)ethylamino]azetidine-1-carboxylate
CID 102672027
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-[2-(diethylamino)ethylamino]azetidine-1-carboxylate
CID 63302669
tert-butyl 3-(2-cyclopentylethylamino)azetidine-1-carboxylate
CID 63302686
tert-butyl 3-(6-hydroxyhexylamino)piperidine-1-carboxylate
CID 103949538
tert-butyl 3-(7-methyloctylamino)pyrrolidine-1-carboxylate
CID 103820828

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-methylsulfanylhexylamino)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(6-methylsulfanylhexylamino)azetidine-1-carboxylate (CID 102672980) is tert-butyl 3-(6-methylsulfanylhexylamino)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(6-methylsulfanylhexylamino)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(6-methylsulfanylhexylamino)azetidine-1-carboxylate is CSCCCCCCNC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(6-methylsulfanylhexylamino)azetidine-1-carboxylate?
The InChIKey is UUUPTPJYLXOZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O2S/c1-15(2,3)19-14(18)17-11-13(12-17)16-9-7-5-6-8-10-20-4/h13,16H,5-12H2,1-4H3.
What are the key properties of tert-butyl 3-(6-methylsulfanylhexylamino)azetidine-1-carboxylate?
tert-butyl 3-(6-methylsulfanylhexylamino)azetidine-1-carboxylate has a molecular weight of 302.48 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-methylsulfanylhexylamino)azetidine-1-carboxylate is sourced from PubChem (CID 102672980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).