tert-butyl 3-[[(5-bromothiophen-3-yl)methylamino]methyl]-3-ethylpiperidine-1-carboxylate

C18H29BrN2O2S — CID 114280739

IUPACtert-butyl 3-[[(5-bromothiophen-3-yl)methylamino]methyl]-3-ethylpiperidine-1-carboxylate
SMILESCCC1(CNCc2csc(Br)c2)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H29BrN2O2S/c1-5-18(12-20-10-14-9-15(19)24-11-14)7-6-8-21(13-18)16(22)23-17(2,3)4/h9,11,20H,5-8,10,12-13H2,1-4H3
InChIKeyKTLHQKKUIHYIIP-UHFFFAOYSA-N
MW417.41 g/mol
LogP5.03
Rot. Bonds5

About tert-butyl 3-[[(5-bromothiophen-3-yl)methylamino]methyl]-3-ethylpiperidine-1-carboxylate

tert-butyl 3-[[(5-bromothiophen-3-yl)methylamino]methyl]-3-ethylpiperidine-1-carboxylate (PubChem CID 114280739) has the molecular formula C18H29BrN2O2S and a molecular weight of 417.41 g/mol. Its IUPAC name is tert-butyl 3-[[(5-bromothiophen-3-yl)methylamino]methyl]-3-ethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(5-bromothiophen-3-yl)methylamino]methyl]-3-ethylpiperidine-1-carboxylate
PubChem CID114280739
Molecular FormulaC18H29BrN2O2S
Molecular Weight417.41 g/mol
Exact Mass416.11
IUPAC Nametert-butyl 3-[[(5-bromothiophen-3-yl)methylamino]methyl]-3-ethylpiperidine-1-carboxylate
SMILESCCC1(CNCc2csc(Br)c2)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H29BrN2O2S/c1-5-18(12-20-10-14-9-15(19)24-11-14)7-6-8-21(13-18)16(22)23-17(2,3)4/h9,11,20H,5-8,10,12-13H2,1-4H3
InChIKeyKTLHQKKUIHYIIP-UHFFFAOYSA-N
XLogP5.03
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.41
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[[(4-bromothiophen-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate
CID 107254661
tert-butyl 3-propyl-3-[(pyrimidin-4-ylmethylamino)methyl]piperidine-1-carboxylate
CID 114280757
tert-butyl (3R)-3-ethyl-3-(2-hydroxyethyl)piperidine-1-carboxylate
CID 16723836
tert-butyl 2-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244446
tert-butyl 4-[[(3-chlorophenyl)methylamino]methyl]-4-ethylpiperidine-1-carboxylate
CID 114280549
tert-butyl 3-(methoxymethyl)-3-[(1H-pyrazol-5-ylmethylamino)methyl]piperidine-1-carboxylate
CID 114280788
tert-butyl 3-(aminomethyl)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 82664676
tert-butyl 3-(2-aminoethyl)-3-(fluoromethyl)piperidine-1-carboxylate
CID 115048625
tert-butyl (3S)-3-benzyl-3-[2-(ethylamino)-2-oxoethyl]piperidine-1-carboxylate
CID 10808505
tert-butyl N-[(5-bromothiophen-3-yl)methylamino]carbamate
CID 107237228
tert-butyl (3S)-3-benzyl-3-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 11792947
tert-butyl 3-[[(5-iodofuran-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate
CID 107254655

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(5-bromothiophen-3-yl)methylamino]methyl]-3-ethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(5-bromothiophen-3-yl)methylamino]methyl]-3-ethylpiperidine-1-carboxylate (CID 114280739) is tert-butyl 3-[[(5-bromothiophen-3-yl)methylamino]methyl]-3-ethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(5-bromothiophen-3-yl)methylamino]methyl]-3-ethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(5-bromothiophen-3-yl)methylamino]methyl]-3-ethylpiperidine-1-carboxylate is CCC1(CNCc2csc(Br)c2)CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[(5-bromothiophen-3-yl)methylamino]methyl]-3-ethylpiperidine-1-carboxylate?
The InChIKey is KTLHQKKUIHYIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN2O2S/c1-5-18(12-20-10-14-9-15(19)24-11-14)7-6-8-21(13-18)16(22)23-17(2,3)4/h9,11,20H,5-8,10,12-13H2,1-4H3.
What are the key properties of tert-butyl 3-[[(5-bromothiophen-3-yl)methylamino]methyl]-3-ethylpiperidine-1-carboxylate?
tert-butyl 3-[[(5-bromothiophen-3-yl)methylamino]methyl]-3-ethylpiperidine-1-carboxylate has a molecular weight of 417.41 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(5-bromothiophen-3-yl)methylamino]methyl]-3-ethylpiperidine-1-carboxylate is sourced from PubChem (CID 114280739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).