tert-butyl 2-[[(5-bromothiophen-2-yl)methylamino]methyl]piperidine-1-carboxylate

C16H25BrN2O2S — CID 106633702

IUPACtert-butyl 2-[[(5-bromothiophen-2-yl)methylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CNCc1ccc(Br)s1
InChIInChI=1S/C16H25BrN2O2S/c1-16(2,3)21-15(20)19-9-5-4-6-12(19)10-18-11-13-7-8-14(17)22-13/h7-8,12,18H,4-6,9-11H2,1-3H3
InChIKeyPYJYMRQTSXCEGH-UHFFFAOYSA-N
MW389.36 g/mol
LogP4.39
Rot. Bonds4

About tert-butyl 2-[[(5-bromothiophen-2-yl)methylamino]methyl]piperidine-1-carboxylate

tert-butyl 2-[[(5-bromothiophen-2-yl)methylamino]methyl]piperidine-1-carboxylate (PubChem CID 106633702) has the molecular formula C16H25BrN2O2S and a molecular weight of 389.36 g/mol. Its IUPAC name is tert-butyl 2-[[(5-bromothiophen-2-yl)methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(5-bromothiophen-2-yl)methylamino]methyl]piperidine-1-carboxylate
PubChem CID106633702
Molecular FormulaC16H25BrN2O2S
Molecular Weight389.36 g/mol
Exact Mass388.08
IUPAC Nametert-butyl 2-[[(5-bromothiophen-2-yl)methylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CNCc1ccc(Br)s1
InChIInChI=1S/C16H25BrN2O2S/c1-16(2,3)21-15(20)19-9-5-4-6-12(19)10-18-11-13-7-8-14(17)22-13/h7-8,12,18H,4-6,9-11H2,1-3H3
InChIKeyPYJYMRQTSXCEGH-UHFFFAOYSA-N
XLogP4.39
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-[[(2-bromophenyl)methylamino]methyl]piperidine-1-carboxylate
CID 97056784
tert-butyl 2-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 106638640
tert-butyl (2R)-2-[(1-benzothiophen-2-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 90830780
tert-butyl 2-[[(2,6-dichlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 107248919
tert-butyl 2-[[(3,4-dibromophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 107248932
tert-butyl 2-[[(3,4-difluorophenyl)methylamino]methyl]piperidine-1-carboxylate
CID 113227594
tert-butyl 2-[[(4-methyl-1,3-thiazol-5-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103698775
tert-butyl (2R)-2-[[(6-bromo-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97172776
tert-butyl (2R)-2-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 97172788
tert-butyl 2-[[(5-methylpyrazin-2-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103778032
tert-butyl 2-[(1,2-oxazol-3-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 106638873
tert-butyl 2-[(oxan-2-ylmethylamino)methyl]piperidine-1-carboxylate
CID 106633797

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(5-bromothiophen-2-yl)methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(5-bromothiophen-2-yl)methylamino]methyl]piperidine-1-carboxylate (CID 106633702) is tert-butyl 2-[[(5-bromothiophen-2-yl)methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(5-bromothiophen-2-yl)methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(5-bromothiophen-2-yl)methylamino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1CNCc1ccc(Br)s1.
What is the InChIKey of tert-butyl 2-[[(5-bromothiophen-2-yl)methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is PYJYMRQTSXCEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O2S/c1-16(2,3)21-15(20)19-9-5-4-6-12(19)10-18-11-13-7-8-14(17)22-13/h7-8,12,18H,4-6,9-11H2,1-3H3.
What are the key properties of tert-butyl 2-[[(5-bromothiophen-2-yl)methylamino]methyl]piperidine-1-carboxylate?
tert-butyl 2-[[(5-bromothiophen-2-yl)methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 389.36 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(5-bromothiophen-2-yl)methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 106633702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).