tert-butyl 3-(2-thiomorpholin-4-ylethylamino)azetidine-1-carboxylate

C14H27N3O2S — CID 102672860

IUPACtert-butyl 3-(2-thiomorpholin-4-ylethylamino)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NCCN2CCSCC2)C1
InChIInChI=1S/C14H27N3O2S/c1-14(2,3)19-13(18)17-10-12(11-17)15-4-5-16-6-8-20-9-7-16/h12,15H,4-11H2,1-3H3
InChIKeyLNSQBIYMZQXTHB-UHFFFAOYSA-N
MW301.46 g/mol
LogP1.24
Rot. Bonds4

About tert-butyl 3-(2-thiomorpholin-4-ylethylamino)azetidine-1-carboxylate

tert-butyl 3-(2-thiomorpholin-4-ylethylamino)azetidine-1-carboxylate (PubChem CID 102672860) has the molecular formula C14H27N3O2S and a molecular weight of 301.46 g/mol. Its IUPAC name is tert-butyl 3-(2-thiomorpholin-4-ylethylamino)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-thiomorpholin-4-ylethylamino)azetidine-1-carboxylate
PubChem CID102672860
Molecular FormulaC14H27N3O2S
Molecular Weight301.46 g/mol
Exact Mass301.18
IUPAC Nametert-butyl 3-(2-thiomorpholin-4-ylethylamino)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NCCN2CCSCC2)C1
InChIInChI=1S/C14H27N3O2S/c1-14(2,3)19-13(18)17-10-12(11-17)15-4-5-16-6-8-20-9-7-16/h12,15H,4-11H2,1-3H3
InChIKeyLNSQBIYMZQXTHB-UHFFFAOYSA-N
XLogP1.24
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(2-pyrrolidin-1-ylethylamino)azetidine-1-carboxylate
CID 63303169
tert-butyl 3-(2-acetamidoethylamino)azetidine-1-carboxylate
CID 63302878
tert-butyl (3R)-3-(2-piperidin-1-ylethylamino)pyrrolidine-1-carboxylate
CID 97056058
tert-butyl 3-(3-aminopropylamino)azetidine-1-carboxylate
CID 63303270
tert-butyl 4-(2-morpholin-4-ylethylamino)piperidine-1-carboxylate
CID 103618127
tert-butyl 3-[2-(diethylamino)ethylamino]azetidine-1-carboxylate
CID 63302669
tert-butyl 3-(2-cyclopentylethylamino)azetidine-1-carboxylate
CID 63302686
tert-butyl 4-[2-[(3-propan-2-ylcyclobutyl)amino]ethyl]piperazine-1-carboxylate
CID 103578415
tert-butyl 3-methyl-5-(propylamino)piperidine-1-carboxylate
CID 83990962
tert-butyl 4-[3-(cyclopropylamino)propyl]piperazine-1-carboxylate
CID 107243480
tert-butyl 3-[2-[ethyl(methyl)amino]ethylamino]azetidine-1-carboxylate
CID 63302739
tert-butyl 3-(7-methyloctylamino)azetidine-1-carboxylate
CID 63421387

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-thiomorpholin-4-ylethylamino)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-thiomorpholin-4-ylethylamino)azetidine-1-carboxylate (CID 102672860) is tert-butyl 3-(2-thiomorpholin-4-ylethylamino)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-thiomorpholin-4-ylethylamino)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-thiomorpholin-4-ylethylamino)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NCCN2CCSCC2)C1.
What is the InChIKey of tert-butyl 3-(2-thiomorpholin-4-ylethylamino)azetidine-1-carboxylate?
The InChIKey is LNSQBIYMZQXTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2S/c1-14(2,3)19-13(18)17-10-12(11-17)15-4-5-16-6-8-20-9-7-16/h12,15H,4-11H2,1-3H3.
What are the key properties of tert-butyl 3-(2-thiomorpholin-4-ylethylamino)azetidine-1-carboxylate?
tert-butyl 3-(2-thiomorpholin-4-ylethylamino)azetidine-1-carboxylate has a molecular weight of 301.46 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-thiomorpholin-4-ylethylamino)azetidine-1-carboxylate is sourced from PubChem (CID 102672860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).