tert-butyl 2-methyl-3-[(3-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate

C17H28N2O2S — CID 107256627

IUPACtert-butyl 2-methyl-3-[(3-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate
SMILESCc1ccsc1CNC1CCCN(C(=O)OC(C)(C)C)C1C
InChIInChI=1S/C17H28N2O2S/c1-12-8-10-22-15(12)11-18-14-7-6-9-19(13(14)2)16(20)21-17(3,4)5/h8,10,13-14,18H,6-7,9,11H2,1-5H3
InChIKeyBRXIDKYOODTGCX-UHFFFAOYSA-N
MW324.49 g/mol
LogP3.93
Rot. Bonds3

About tert-butyl 2-methyl-3-[(3-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate

tert-butyl 2-methyl-3-[(3-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate (PubChem CID 107256627) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is tert-butyl 2-methyl-3-[(3-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-3-[(3-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate
PubChem CID107256627
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Nametert-butyl 2-methyl-3-[(3-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate
SMILESCc1ccsc1CNC1CCCN(C(=O)OC(C)(C)C)C1C
InChIInChI=1S/C17H28N2O2S/c1-12-8-10-22-15(12)11-18-14-7-6-9-19(13(14)2)16(20)21-17(3,4)5/h8,10,13-14,18H,6-7,9,11H2,1-5H3
InChIKeyBRXIDKYOODTGCX-UHFFFAOYSA-N
XLogP3.93
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-methyl-3-(1,3-thiazol-2-ylmethylamino)piperidine-1-carboxylate
CID 104954266
tert-butyl 4-[(3-methylthiophen-2-yl)methylamino]azepane-1-carboxylate
CID 103982485
tert-butyl 3-[(5-chlorothiophen-2-yl)methylamino]-2-methylpiperidine-1-carboxylate
CID 107256677
tert-butyl 2-methyl-3-[(5-methyl-2-pyridinyl)methylamino]piperidine-1-carboxylate
CID 104954209
tert-butyl 3-(furan-3-ylmethylamino)-2-methylpiperidine-1-carboxylate
CID 104954244
tert-butyl (2R,3S)-2-methyl-3-(1H-pyrazol-5-ylmethylamino)piperidine-1-carboxylate
CID 129400144
tert-butyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylpiperidine-1-carboxylate
CID 104954264
tert-butyl 3-(cyclopentylmethylamino)-2-methylpiperidine-1-carboxylate
CID 107256757
tert-butyl 3-(2-cyclohexylethylamino)-2-methylpiperidine-1-carboxylate
CID 107256759
tert-butyl 3-(2-ethylbutylamino)-2-methylpiperidine-1-carboxylate
CID 107256768
tert-butyl (2R,3S)-3-hydroxy-2-methylpiperidine-1-carboxylate
CID 11148613
(1R,2S,3R)-2,3-dimethyl-N-[(3-methylthiophen-2-yl)methyl]cyclohexan-1-amine
CID 11923126

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-3-[(3-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-methyl-3-[(3-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate (CID 107256627) is tert-butyl 2-methyl-3-[(3-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-3-[(3-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-3-[(3-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate is Cc1ccsc1CNC1CCCN(C(=O)OC(C)(C)C)C1C.
What is the InChIKey of tert-butyl 2-methyl-3-[(3-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate?
The InChIKey is BRXIDKYOODTGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-12-8-10-22-15(12)11-18-14-7-6-9-19(13(14)2)16(20)21-17(3,4)5/h8,10,13-14,18H,6-7,9,11H2,1-5H3.
What are the key properties of tert-butyl 2-methyl-3-[(3-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate?
tert-butyl 2-methyl-3-[(3-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate has a molecular weight of 324.49 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-3-[(3-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 107256627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).