tert-butyl 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate

C16H25BrN2O2S — CID 107241646

IUPACtert-butyl 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate
SMILESCc1sc(CNC2CCN(C(=O)OC(C)(C)C)CC2)cc1Br
InChIInChI=1S/C16H25BrN2O2S/c1-11-14(17)9-13(22-11)10-18-12-5-7-19(8-6-12)15(20)21-16(2,3)4/h9,12,18H,5-8,10H2,1-4H3
InChIKeyAZJZWTQUGKQRHE-UHFFFAOYSA-N
MW389.36 g/mol
LogP4.31
Rot. Bonds3

About tert-butyl 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate

tert-butyl 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate (PubChem CID 107241646) has the molecular formula C16H25BrN2O2S and a molecular weight of 389.36 g/mol. Its IUPAC name is tert-butyl 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate
PubChem CID107241646
Molecular FormulaC16H25BrN2O2S
Molecular Weight389.36 g/mol
Exact Mass388.08
IUPAC Nametert-butyl 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate
SMILESCc1sc(CNC2CCN(C(=O)OC(C)(C)C)CC2)cc1Br
InChIInChI=1S/C16H25BrN2O2S/c1-11-14(17)9-13(22-11)10-18-12-5-7-19(8-6-12)15(20)21-16(2,3)4/h9,12,18H,5-8,10H2,1-4H3
InChIKeyAZJZWTQUGKQRHE-UHFFFAOYSA-N
XLogP4.31
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[4-[(4-bromo-5-methylthiophen-2-yl)methylamino]piperidin-1-yl]-N-methylacetamide
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tert-butyl 4-[(3-bromophenyl)methylamino]piperidine-1-carboxylate;ethane
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tert-butyl 4-[[5-(hydroxymethyl)furan-2-yl]methylamino]piperidine-1-carboxylate
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5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]methyl]thiophene-3-carboxylic acid
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tert-butyl 4-(furan-2-ylmethylamino)piperidine-1-carboxylate;hydrochloride
CID 75365791
tert-butyl 4-[(1,3-dimethylpyrazol-4-yl)methylamino]piperidine-1-carboxylate
CID 103851562
tert-butyl 4-[(4-ethoxy-2,6-dimethoxyphenyl)methylamino]piperidine-1-carboxylate
CID 58742047

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate (CID 107241646) is tert-butyl 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate is Cc1sc(CNC2CCN(C(=O)OC(C)(C)C)CC2)cc1Br.
What is the InChIKey of tert-butyl 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate?
The InChIKey is AZJZWTQUGKQRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O2S/c1-11-14(17)9-13(22-11)10-18-12-5-7-19(8-6-12)15(20)21-16(2,3)4/h9,12,18H,5-8,10H2,1-4H3.
What are the key properties of tert-butyl 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate?
tert-butyl 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate has a molecular weight of 389.36 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 107241646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).