tert-butyl 3-[[(5-bromothiophen-3-yl)methylamino]methyl]morpholine-4-carboxylate

C15H23BrN2O3S — CID 107249698

IUPACtert-butyl 3-[[(5-bromothiophen-3-yl)methylamino]methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC1CNCc1csc(Br)c1
InChIInChI=1S/C15H23BrN2O3S/c1-15(2,3)21-14(19)18-4-5-20-9-12(18)8-17-7-11-6-13(16)22-10-11/h6,10,12,17H,4-5,7-9H2,1-3H3
InChIKeyWNFZQOWXWUUPQN-UHFFFAOYSA-N
MW391.33 g/mol
LogP3.24
Rot. Bonds4

About tert-butyl 3-[[(5-bromothiophen-3-yl)methylamino]methyl]morpholine-4-carboxylate

tert-butyl 3-[[(5-bromothiophen-3-yl)methylamino]methyl]morpholine-4-carboxylate (PubChem CID 107249698) has the molecular formula C15H23BrN2O3S and a molecular weight of 391.33 g/mol. Its IUPAC name is tert-butyl 3-[[(5-bromothiophen-3-yl)methylamino]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(5-bromothiophen-3-yl)methylamino]methyl]morpholine-4-carboxylate
PubChem CID107249698
Molecular FormulaC15H23BrN2O3S
Molecular Weight391.33 g/mol
Exact Mass390.06
IUPAC Nametert-butyl 3-[[(5-bromothiophen-3-yl)methylamino]methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC1CNCc1csc(Br)c1
InChIInChI=1S/C15H23BrN2O3S/c1-15(2,3)21-14(19)18-4-5-20-9-12(18)8-17-7-11-6-13(16)22-10-11/h6,10,12,17H,4-5,7-9H2,1-3H3
InChIKeyWNFZQOWXWUUPQN-UHFFFAOYSA-N
XLogP3.24
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244446
tert-butyl 3-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]morpholine-4-carboxylate
CID 107249570
tert-butyl 3-[(pyridin-2-ylmethylamino)methyl]morpholine-4-carboxylate
CID 107249690
tert-butyl 3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]morpholine-4-carboxylate
CID 107249547
tert-butyl 3-[2-(5-bromofuran-2-yl)-2-oxoethyl]morpholine-4-carboxylate
CID 104856606
tert-butyl 3-[[(2-methylpyrimidin-4-yl)methylamino]methyl]morpholine-4-carboxylate
CID 107249731
tert-butyl (3S)-3-ethylmorpholine-4-carboxylate
CID 135215862
tert-butyl 3-(benzamidomethyl)morpholine-4-carboxylate
CID 135183986
tert-butyl 3-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]morpholine-4-carboxylate
CID 104856522
tert-butyl 3-[(dicyclopropylmethylamino)methyl]morpholine-4-carboxylate
CID 107249604
tert-butyl 3-[2-(4-methylphenyl)-2-oxoethyl]morpholine-4-carboxylate
CID 104855099
tert-butyl 3-[(piperidin-3-ylmethylamino)methyl]morpholine-4-carboxylate
CID 107249542

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(5-bromothiophen-3-yl)methylamino]methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-[[(5-bromothiophen-3-yl)methylamino]methyl]morpholine-4-carboxylate (CID 107249698) is tert-butyl 3-[[(5-bromothiophen-3-yl)methylamino]methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(5-bromothiophen-3-yl)methylamino]methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-[[(5-bromothiophen-3-yl)methylamino]methyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOCC1CNCc1csc(Br)c1.
What is the InChIKey of tert-butyl 3-[[(5-bromothiophen-3-yl)methylamino]methyl]morpholine-4-carboxylate?
The InChIKey is WNFZQOWXWUUPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O3S/c1-15(2,3)21-14(19)18-4-5-20-9-12(18)8-17-7-11-6-13(16)22-10-11/h6,10,12,17H,4-5,7-9H2,1-3H3.
What are the key properties of tert-butyl 3-[[(5-bromothiophen-3-yl)methylamino]methyl]morpholine-4-carboxylate?
tert-butyl 3-[[(5-bromothiophen-3-yl)methylamino]methyl]morpholine-4-carboxylate has a molecular weight of 391.33 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(5-bromothiophen-3-yl)methylamino]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 107249698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).