tert-butyl 3-[[(2,5-dimethylthiophen-3-yl)methylamino]methyl]piperidine-1-carboxylate

C18H30N2O2S — CID 103700048

IUPACtert-butyl 3-[[(2,5-dimethylthiophen-3-yl)methylamino]methyl]piperidine-1-carboxylate
SMILESCc1cc(CNCC2CCCN(C(=O)OC(C)(C)C)C2)c(C)s1
InChIInChI=1S/C18H30N2O2S/c1-13-9-16(14(2)23-13)11-19-10-15-7-6-8-20(12-15)17(21)22-18(3,4)5/h9,15,19H,6-8,10-12H2,1-5H3
InChIKeyQLVCAEGPRBZEEI-UHFFFAOYSA-N
MW338.52 g/mol
LogP4.10
Rot. Bonds4

About tert-butyl 3-[[(2,5-dimethylthiophen-3-yl)methylamino]methyl]piperidine-1-carboxylate

tert-butyl 3-[[(2,5-dimethylthiophen-3-yl)methylamino]methyl]piperidine-1-carboxylate (PubChem CID 103700048) has the molecular formula C18H30N2O2S and a molecular weight of 338.52 g/mol. Its IUPAC name is tert-butyl 3-[[(2,5-dimethylthiophen-3-yl)methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(2,5-dimethylthiophen-3-yl)methylamino]methyl]piperidine-1-carboxylate
PubChem CID103700048
Molecular FormulaC18H30N2O2S
Molecular Weight338.52 g/mol
Exact Mass338.20
IUPAC Nametert-butyl 3-[[(2,5-dimethylthiophen-3-yl)methylamino]methyl]piperidine-1-carboxylate
SMILESCc1cc(CNCC2CCCN(C(=O)OC(C)(C)C)C2)c(C)s1
InChIInChI=1S/C18H30N2O2S/c1-13-9-16(14(2)23-13)11-19-10-15-7-6-8-20(12-15)17(21)22-18(3,4)5/h9,15,19H,6-8,10-12H2,1-5H3
InChIKeyQLVCAEGPRBZEEI-UHFFFAOYSA-N
XLogP4.10
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103700052
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CID 103851501
tert-butyl 3-[(1,2-oxazol-3-ylmethylamino)methyl]piperidine-1-carboxylate
CID 79489005
tert-butyl (3R)-3-[[(4-aminophenyl)methylamino]methyl]piperidine-1-carboxylate
CID 51710070
tert-butyl 3-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103275614
tert-butyl (3R)-3-(propylaminomethyl)piperidine-1-carboxylate
CID 165463661
tert-butyl (3S)-3-[[(2-chloropyrimidin-4-yl)methylamino]methyl]piperidine-1-carboxylate
CID 97172343
tert-butyl 3-[(2H-tetrazol-5-ylmethylamino)methyl]piperidine-1-carboxylate
CID 80547209
tert-butyl (3R)-3-[[(2-methyl-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97351178
tert-butyl 3-[(2,4,5-trichloroanilino)methyl]piperidine-1-carboxylate
CID 113256271
tert-butyl 3-[(2,6-dibromoanilino)methyl]piperidine-1-carboxylate
CID 107597491
tert-butyl 3-[[(4-methylpiperazin-1-yl)amino]methyl]piperidine-1-carboxylate
CID 103881772

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2,5-dimethylthiophen-3-yl)methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(2,5-dimethylthiophen-3-yl)methylamino]methyl]piperidine-1-carboxylate (CID 103700048) is tert-butyl 3-[[(2,5-dimethylthiophen-3-yl)methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(2,5-dimethylthiophen-3-yl)methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(2,5-dimethylthiophen-3-yl)methylamino]methyl]piperidine-1-carboxylate is Cc1cc(CNCC2CCCN(C(=O)OC(C)(C)C)C2)c(C)s1.
What is the InChIKey of tert-butyl 3-[[(2,5-dimethylthiophen-3-yl)methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is QLVCAEGPRBZEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2S/c1-13-9-16(14(2)23-13)11-19-10-15-7-6-8-20(12-15)17(21)22-18(3,4)5/h9,15,19H,6-8,10-12H2,1-5H3.
What are the key properties of tert-butyl 3-[[(2,5-dimethylthiophen-3-yl)methylamino]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[(2,5-dimethylthiophen-3-yl)methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 338.52 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2,5-dimethylthiophen-3-yl)methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 103700048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).